7-ketodeoxycholic acid

CAS: 911-40-0

Formula: C24H38O5

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

IUPAC: (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

InChI: InChI=1S/C24H38O5/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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18-,20+,22+,23+,24+/m1/s1

Composition: C (70.90%), H (9.42%), O (19.68%)

Molar Mass: 406.563

Atom Count: 67

Heavy Atom Count: 29