Molecule ID: 3080560

IUPAC Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Description: The molecule is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.

SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

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

InChI: InChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: 3.0