[(3S,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-14-oxidanyl-2,6-bis(oxidanylidene)-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ethanoate

Systemtic Name: [(3S,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-14-oxidanyl-2,6-bis(oxidanylidene)-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate Traditional Name: acetic acid [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-2,6-diketo-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C29H44O8 MolecularWeight: 520.65486

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2C(=O)C=C3C(C2(CC1=O)C)CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C

Isomeric SMILES

CC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(CC1=O)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C

InChI

InChI=1S/C29H44O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,22-24,33-36H,7-12,14-15H2,1-6H3/t17-,19-,22-,23-,24+,26+,27+,28+,29+/m0/s1