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

Systemtic Name: (3R,5R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one Openeye Name: (3R,5R,7R,8S,9S,10S,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one CAS Name: (3R,5R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one IUPAC Name: (3R,5R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one Traditional Name: (3R,5R,7R,8S,9S,10S,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one Formula: C29H50O3 MolecularWeight: 446.7055

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(C(=O)CC(C4)O)C)O)C)C(C)C

Isomeric SMILES

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

InChI

InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h17-25,27,30-31H,7-16H2,1-6H3/t18-,19-,20-,21-,22-,23+,24+,25-,27+,28-,29+/m1/s1