(3R,5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-3,12-bis(oxidanyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

Systemtic Name: (3R,5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-3,12-bis(oxidanyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one Openeye Name: (3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one CAS Name: (3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one IUPAC Name: (3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one Traditional Name: (3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one Formula: C27H46O4 MolecularWeight: 434.65174

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCC(C)(C)O)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C

Isomeric SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1