Molecule ID: 129011083

IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide).

SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12

SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 3.0