Thursday, January 3, 2013

All Chemical Compounds Information



Product OPENEYE NAME: 5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
CAS Name: 5-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
IUPAC NAME: 5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SYSTEMATIC NAME: 5-[[(2R,3S,4S,5R,6S)-6-[2-(3-methoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H30O16
MOLECULAR WEIGHT: 622.5282
SMILES: CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O
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Product OPENEYE NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
CAS Name: 2,6,6-trimethyl-1-cyclohexenecarboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-2-oxanyl)oxymethyl]-2-oxanyl] ester
IUPAC NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
SYSTEMATIC NAME: [(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
MOLECULAR FORMULA: C21H34O11
MOLECULAR WEIGHT: 462.48806
SMILES: CC1=C(C(CCC1)(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3C(C(C(CO3)O)O)O)O)O)O
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Product OPENEYE NAME: [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-hydroxy-4-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Name: (E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2S,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-5-hydroxy-4-[(Z)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-2-methyl-3-oxanyl] ester
IUPAC NAME: [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SYSTEMATIC NAME: [(2S,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-4-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-oxidanyl-oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
MOLECULAR FORMULA: C39H32O14
MOLECULAR WEIGHT: 724.66298
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C\C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O
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Product OPENEYE NAME: 7-[(4-hydroxy-3-methoxy-benzoyl)oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CAS Name: 7-[[(4-hydroxy-3-methoxyphenyl)-oxomethoxy]methyl]-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
IUPAC NAME: 7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SYSTEMATIC NAME: 1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-[(3-methoxy-4-oxidanyl-phenyl)carbonyloxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
MOLECULAR FORMULA: C24H28O13
MOLECULAR WEIGHT: 524.47132
SMILES: COC1=C(C=CC(=C1)C(=O)OCC2=CCC3C2C(OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
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Product OPENEYE NAME: 2-[[6-[[6-[1-[3-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydrop
CAS Name: 2-[[6-[[6-[1-[3-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethy
IUPAC NAME: 2-[[6-[[6-[1-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-[[6-[[6-[1-[3-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-
MOLECULAR FORMULA: C46H76O22
MOLECULAR WEIGHT: 981.08244
SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)C)C)O)OC)O
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Product OPENEYE NAME: 2-[[6-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxy-tetrahydropyran
CAS Name: 2-[[6-[1-[3-[[5-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)
IUPAC NAME: 2-[[6-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxan
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-[[6-[1-[3-[4-methoxy-5-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]me
MOLECULAR FORMULA: C47H78O20
MOLECULAR WEIGHT: 963.11022
SMILES: CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(CCC6(C5CC=C4C3)O)C(C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)O)OC)O
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Product OPENEYE NAME: [17-acetyl-14-hydroxy-3-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,
CAS Name: (E)-2-methyl-2-butenoic acid [17-acetyl-14-hydroxy-3-[[5-[[4-hydroxy-5-[[5-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-do
IUPAC NAME: [17-acetyl-14-hydroxy-3-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-
SYSTEMATIC NAME: [17-ethanoyl-3-[4-methoxy-5-[5-[4-methoxy-5-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-6-methyl-oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenan
MOLECULAR FORMULA: C53H84O17
MOLECULAR WEIGHT: 993.22386
SMILES: C/C=C(\C)/C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)O)OC)C)C8(C1(C(CC8)C(=O)C)C)O
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Product OPENEYE NAME: [17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,
CAS Name: (E)-2-methyl-2-butenoic acid [17-acetyl-14-hydroxy-3-[[5-[[5-[[5-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-do
IUPAC NAME: [17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-
SYSTEMATIC NAME: [17-ethanoyl-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenant
MOLECULAR FORMULA: C54H86O17
MOLECULAR WEIGHT: 1007.25044
SMILES: C/C=C(\C)/C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
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Product OPENEYE NAME: 8-(2,3-dihydroxy-3-methyl-butyl)-5,7-dimethoxy-2-phenyl-chroman-4-one
CAS Name: 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC NAME: 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: 5,7-dimethoxy-8-[3-methyl-2,3-bis(oxidanyl)butyl]-2-phenyl-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C22H26O6
MOLECULAR WEIGHT: 386.43824
SMILES: CC(C)(C(CC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)OC)OC)O)O
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Product OPENEYE NAME: [2-hydroxy-1-[hydroxy-(7-methoxy-2-oxo-chromen-6-yl)methyl]-2-methyl-propyl] (Z)-2-methylbut-2-enoate
CAS Name: (Z)-2-methyl-2-butenoic acid [1,3-dihydroxy-1-(7-methoxy-2-oxo-1-benzopyran-6-yl)-3-methylbutan-2-yl] ester
IUPAC NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
SYSTEMATIC NAME: [1-(7-methoxy-2-oxidanylidene-chromen-6-yl)-3-methyl-1,3-bis(oxidanyl)butan-2-yl] (Z)-2-methylbut-2-enoate
MOLECULAR FORMULA: C20H24O7
MOLECULAR WEIGHT: 376.40036
SMILES: C/C=C(/C)\C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
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Product OPENEYE NAME: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxy-phenoxy)tetrahydropyran-3,4,5-triol
CAS Name: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
IUPAC NAME: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
SYSTEMATIC NAME: (2S,3R,4S,5S,6R)-2-(3,5-dimethoxy-4-oxidanyl-phenoxy)-6-[[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
MOLECULAR FORMULA: C19H28O13
MOLECULAR WEIGHT: 464.41782
SMILES: COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
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Product OPENEYE NAME: [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Name: (Z)-3-(4-hydroxyphenyl)-2-propenoic acid [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
IUPAC NAME: [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SYSTEMATIC NAME: [(1S,4aS,5R,7S)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a,5-bis(oxidanyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
MOLECULAR FORMULA: C24H30O12
MOLECULAR WEIGHT: 510.4878
SMILES: C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O
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Product OPENEYE NAME: [(1S,4aS,5S,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
CAS Name: (E)-3-phenyl-2-propenoic acid [(1S,4aS,5S,7S)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
IUPAC NAME: [(1S,4aS,5S,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
SYSTEMATIC NAME: [(1S,4aS,5S,7S)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a,5-bis(oxidanyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
MOLECULAR FORMULA: C24H30O11
MOLECULAR WEIGHT: 494.4884
SMILES: C[C@@]1(C[C@@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
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