Product OPENEYE NAME: 2,3-dimethylbuta-1,3-diene
CAS Name: 2,3-dimethylbuta-1,3-diene
IUPAC NAME: 2,3-dimethylbuta-1,3-diene
SYSTEMATIC NAME: 2,3-dimethylbuta-1,3-diene
MOLECULAR FORMULA: C6H10
MOLECULAR WEIGHT: 82.1436
SMILES: CC(=C)C(=C)C
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Product OPENEYE NAME: 1,1-dichloropropan-2-one
CAS Name: 1,1-dichloro-2-propanone
IUPAC NAME: 1,1-dichloropropan-2-one
SYSTEMATIC NAME: 1,1-bis(chloranyl)propan-2-one
MOLECULAR FORMULA: C3H4Cl2O
MOLECULAR WEIGHT: 126.96926
SMILES: CC(=O)C(Cl)Cl
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Product OPENEYE NAME: 1,1,2,2-tetraiodoethylene
CAS Name: 1,1,2,2-tetraiodoethene
IUPAC NAME: 1,1,2,2-tetraiodoethene
SYSTEMATIC NAME: 1,1,2,2-tetrakis(iodanyl)ethene
MOLECULAR FORMULA: C2I4
MOLECULAR WEIGHT: 531.63928
SMILES: C(=C(I)I)(I)I
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Product OPENEYE NAME: (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CAS Name: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
IUPAC NAME: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SYSTEMATIC NAME: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
MOLECULAR FORMULA: C20H30O2
MOLECULAR WEIGHT: 302.451
SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
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Product OPENEYE NAME: (3S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CAS Name: (3S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
IUPAC NAME: (3S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SYSTEMATIC NAME: (3S)-10,13-dimethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
MOLECULAR FORMULA: C19H30O3
MOLECULAR WEIGHT: 306.4397
SMILES: CC12CC[C@@H](CC1CCC3C2C(CC4(C3CCC4=O)C)O)O
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Product OPENEYE NAME: [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
CAS Name: formic acid [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
IUPAC NAME: [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
SYSTEMATIC NAME: [(3S,5R,10S,13R,14S,16S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] methanoate
MOLECULAR FORMULA: C24H34O6
MOLECULAR WEIGHT: 418.52316
SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)O
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Product OPENEYE NAME: [2-[(9R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-[(9R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
IUPAC NAME: [2-[(9R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[(9R)-9-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H31FO6
MOLECULAR WEIGHT: 422.487043
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC([C@]3(C2CCC4=CC(=O)CCC43C)F)O)C)O
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Product OPENEYE NAME: 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS Name: 3-[(3R,5R,10S,13R,14S,17R)-3-[[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC NAME: 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-11,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C30H46O9
MOLECULAR WEIGHT: 550.68084
SMILES: CC1[C@@H](C(C([C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CCC4C3C(C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O
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Product OPENEYE NAME: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC NAME: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C23H34O5
MOLECULAR WEIGHT: 390.51306
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
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Product OPENEYE NAME: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS Name: 3-[(3S,5S,10R,13R,14S,17R)-3-[[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC NAME: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-5,14-bis(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C30H46O9
MOLECULAR WEIGHT: 550.68084
SMILES: CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O
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Product OPENEYE NAME: (17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CAS Name: (17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
IUPAC NAME: (17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (17S)-13,17-dimethyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C19H28O2
MOLECULAR WEIGHT: 288.42442
SMILES: C[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O
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Product OPENEYE NAME: 4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxo-butanoic acid
CAS Name: 4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxy-1-oxopropoxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid
IUPAC NAME: 4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3-oxidanyl-17-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C26H32O9
MOLECULAR WEIGHT: 488.52688
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O
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Product OPENEYE NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CAS Name: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
IUPAC NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
SYSTEMATIC NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
MOLECULAR FORMULA: C23H23IN2S2
MOLECULAR WEIGHT: 518.47659
SMILES: CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]
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Product OPENEYE NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CAS Name: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
IUPAC NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
SYSTEMATIC NAME: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
MOLECULAR FORMULA: C23H23N2S2+
MOLECULAR WEIGHT: 391.57212
SMILES: CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC
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Product OPENEYE NAME: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CAS Name: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-2-enone
IUPAC NAME: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SYSTEMATIC NAME: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
MOLECULAR FORMULA: C40H52O2
MOLECULAR WEIGHT: 564.83968
SMILES: CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
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Product OPENEYE NAME: 1,5,5,6-tetramethylcyclohexa-1,3-diene
CAS Name: 1,5,5,6-tetramethylcyclohexa-1,3-diene
IUPAC NAME: 1,5,5,6-tetramethylcyclohexa-1,3-diene
SYSTEMATIC NAME: 1,5,5,6-tetramethylcyclohexa-1,3-diene
MOLECULAR FORMULA: C10H16
MOLECULAR WEIGHT: 136.23404
SMILES: CC1C(=CC=CC1(C)C)C
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Product OPENEYE NAME: (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol
CAS Name: (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol
IUPAC NAME: (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol
SYSTEMATIC NAME: (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol
MOLECULAR FORMULA: C10H16O
MOLECULAR WEIGHT: 152.23344
SMILES: CC1(C2CC=C(C1C2)CO)C
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