Molecule ID: 90659784

IUPAC Name: (2S)-2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoate

Description: The molecule is a steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a steroid acid anion and a 7-oxo monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid.

SMILES: Cc1ccc([O-])cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C(=O)O)CC[C@@H]12

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

InChI: InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 5.1