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

Systemtic Name: (6R)-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-3,6,7,12-tetrakis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid Openeye Name: (6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid CAS Name: (6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid IUPAC Name: (6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid Traditional Name: (6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]enanthic acid Formula: C27H46O6 MolecularWeight: 466.65054

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(C(C4C3(CCC(C4)O)C)O)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@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C

InChI

InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/m1/s1