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

Systemtic Name: (6R)-6-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7,12-bis(oxidanyl)-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid Openeye Name: (6R)-6-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid CAS Name: (6R)-6-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid IUPAC Name: (6R)-6-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid Traditional Name: (6R)-6-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid Formula: C27H44O5 MolecularWeight: 448.63526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-17,19-24,29-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1