Molecule ID: 439520

IUPAC Name: 4-[(3R,5S,7R,12S)-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]pentanoic acid

Description: The molecule is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.

SMILES: CC(CCC(=O)O)C1CCC2C3C(C[C@H](O)C12C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O

SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][N][C][C@H1][Branch1][C][O][C][Ring1][#Branch2][Ring1][#Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][P][O]

InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 3.6