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

Systemtic Name: (6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-3-oxidanyl-heptanoic acid Openeye Name: (6R)-3-hydroxy-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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)-3-hydroxy-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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)-3-hydroxy-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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)-3-hydroxy-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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: C28H48O6 MolecularWeight: 480.67712

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](CCC(C)(C(C)C(=O)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(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/m1/s1