Methyl 3-Keto-7alpha,12alpha-dihydroxy-5beta-cholanoate

Analyte Name

Methyl 3-Keto-7alpha,12alpha-dihydroxy-5beta-cholanoate

CAS Number

14772-99-7

Molecular Formula

C25H40O5

Molecular Weight

420.58

Accurate Mass

420.2876

SMILES

O[C@H](C[C@@](CC1=O)([H])[C@@](CC1)(C)[C@@]2([H])C[C@@H]3O)[C@@]2([H])[C@@](CC[C@]4([H])[C@H](C)CCC(OC)=O)([H])[C@]34C

InChI

InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-21,23,27-28H,5-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

IUPAC

methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Impurity

Product Format

Neat

API Family

Cholic acid

Purity

>95% (HPLC)