Product OPENEYE NAME: 1-hexadecyl-1-methyl-benzimidazol-1-ium chloride
CAS Name: 1-hexadecyl-1-methylbenzimidazol-1-ium chloride
IUPAC NAME: 1-hexadecyl-1-methylbenzimidazol-1-ium chloride
SYSTEMATIC NAME: 1-hexadecyl-1-methyl-benzimidazol-1-ium chloride
MOLECULAR FORMULA: C24H41ClN2
MOLECULAR WEIGHT: 393.04874
SMILES: CCCCCCCCCCCCCCCC[N+]1(C=NC2=CC=CC=C21)C.[Cl-]
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Product OPENEYE NAME: 1-hexadecyl-1-methyl-benzimidazol-1-ium
CAS Name: 1-hexadecyl-1-methylbenzimidazol-1-ium
IUPAC NAME: 1-hexadecyl-1-methylbenzimidazol-1-ium
SYSTEMATIC NAME: 1-hexadecyl-1-methyl-benzimidazol-1-ium
MOLECULAR FORMULA: C24H41N2+
MOLECULAR WEIGHT: 357.59574
SMILES: CCCCCCCCCCCCCCCC[N+]1(C=NC2=CC=CC=C21)C
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Product OPENEYE NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] pentanoate
CAS Name: pentanoic acid [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] pentanoate
SYSTEMATIC NAME: [2-[9-bromanyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pentanoate
MOLECULAR FORMULA: C27H37BrO6
MOLECULAR WEIGHT: 537.48308
SMILES: CCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Br)O)C)C)O
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Product OPENEYE NAME: 17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,3-triol
CAS Name: 17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,3-triol
IUPAC NAME: 17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,3-triol
SYSTEMATIC NAME: 17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,3-triol
MOLECULAR FORMULA: C21H34O3
MOLECULAR WEIGHT: 334.49286
SMILES: CCC1CCC2C1(CCC3C2CCC4=CC(C(CC34C)O)(O)O)C
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Product OPENEYE NAME: [2-(16-acetoxy-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-(16-acetyloxy-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(16-acetyloxy-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[16-acetyloxy-9-bromanyl-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C25H31BrO8
MOLECULAR WEIGHT: 539.41284
SMILES: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Br)O)C)OC(=O)C)O
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Product OPENEYE NAME: [2-(17-acetoxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-(17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-(17-acetyloxy-9-bromanyl-6-fluoranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C25H30BrFO7
MOLECULAR WEIGHT: 541.403903
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)Br)O)C)OC(=O)C
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Product OPENEYE NAME: [2-(17-acetoxy-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-(17-acetyloxy-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(17-acetyloxy-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-(17-acetyloxy-9-bromanyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C26H33BrO7
MOLECULAR WEIGHT: 537.44002
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)Br)C
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Product OPENEYE NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] benzoate
CAS Name: benzoic acid [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] benzoate
SYSTEMATIC NAME: [2-[9-bromanyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] benzoate
MOLECULAR FORMULA: C29H33BrO6
MOLECULAR WEIGHT: 557.47272
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC=CC=C5)O)C)O)Br)C
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Product OPENEYE NAME: [2-(16-acetoxy-9-bromo-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-(16-acetyloxy-9-bromo-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-(16-acetyloxy-9-bromo-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-[16-acetyloxy-9-bromanyl-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: C25H33BrO8
MOLECULAR WEIGHT: 541.42872
SMILES: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)Br)O)C)OC(=O)C)O
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Product OPENEYE NAME: [2-(9-bromo-6-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-(9-bromo-6-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-6-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[9-bromanyl-6-fluoranyl-10,13-dimethyl-11,16,17-tris(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H28BrFO7
MOLECULAR WEIGHT: 515.366623
SMILES: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)Br)O)C)O)O
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Product OPENEYE NAME: [2-(9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate
CAS Name: propanoic acid [2-[9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(1-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
SYSTEMATIC NAME: [2-(9-bromanyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] propanoate
MOLECULAR FORMULA: C28H37BrO7
MOLECULAR WEIGHT: 565.49318
SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Br)O)C)C)OC(=O)CC
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Product OPENEYE NAME: [2-(9-bromo-6-fluoro-11,16,17-trihydroxy-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-(9-bromo-6-fluoro-11,16,17-trihydroxy-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-(9-bromo-6-fluoro-11,16,17-trihydroxy-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-[9-bromanyl-6-fluoranyl-10,13-dimethyl-11,16,17-tris(oxidanyl)-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H30BrFO7
MOLECULAR WEIGHT: 517.382503
SMILES: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)CCC43C)F)Br)O)C)O)O
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Product OPENEYE NAME: hydron; pyrrolidine
CAS Name: hydron; pyrrolidine
IUPAC NAME: hydron; pyrrolidine
SYSTEMATIC NAME: hydron; pyrrolidine
MOLECULAR FORMULA: C4H10N+
MOLECULAR WEIGHT: 72.1289
SMILES: [H+].C1CCNC1
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Product OPENEYE NAME: 17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,2,3,3-tetrol
CAS Name: 17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,2,3,3-tetrol
IUPAC NAME: 17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,2,3,3-tetrol
SYSTEMATIC NAME: 17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,2,3,3-tetrol
MOLECULAR FORMULA: C21H34O4
MOLECULAR WEIGHT: 350.49226
SMILES: CCC1CCC2C1(CCC3C2CCC4=CC(C(CC34C)(O)O)(O)O)C
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Product OPENEYE NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2,2-dimethylpropanoate
CAS Name: 2,2-dimethylpropanoic acid [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate
SYSTEMATIC NAME: [2-[9-bromanyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2,2-dimethylpropanoate
MOLECULAR FORMULA: C27H37BrO6
MOLECULAR WEIGHT: 537.48308
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)Br)C
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Product OPENEYE NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate
CAS Name: propanoic acid [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
SYSTEMATIC NAME: [2-[9-bromanyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] propanoate
MOLECULAR FORMULA: C25H33BrO6
MOLECULAR WEIGHT: 509.42992
SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Br)O)C)C)O
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Product OPENEYE NAME: [2-(9-bromo-11,16,17-trihydroxy-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-(9-bromo-11,16,17-trihydroxy-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-(9-bromo-11,16,17-trihydroxy-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-[9-bromanyl-10,13-dimethyl-11,16,17-tris(oxidanyl)-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H31BrO7
MOLECULAR WEIGHT: 499.39204
SMILES: CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)Br)O)C)O)O
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Product OPENEYE NAME: benzoate
CAS Name: benzoate
IUPAC NAME: benzoate
SYSTEMATIC NAME: benzoate
MOLECULAR FORMULA: C14H10O4-2
MOLECULAR WEIGHT: 242.2268
SMILES: C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-]
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