7,12-diketo-LCA

Name: 7,12-diketo-LCA
CAS#: 517-33-9
Chemical Formula: C24H36O5
Exact Mass: 404.2563
Molecular Weight: 404.547
Elemental Analysis: C, 71.26; H, 8.97; O, 19.77

Description: 7,12-Diketolithocholic acid is a bile acid. Plasma levels of 7,12-diketolithocholic acid are increased in patients with cholestasis.

IUPAC/Chemical Name: (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

InChi Key: MAFJMPFLJJCSTB-FQBQTYDJSA-N

InChi Code: 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

SMILES Code: O=C1[C@]2([C@]3([C@@](C(C[C@@]2([C@]4(C)[C@]([H])(C1)C[C@H](O)CC4)[H])=O)(C)[C@]([H])(CC3)[C@H](C)CCC(O)=O)[H])[H]

Appearance: Solid powder