Analyte Name

Methyl 3,6-dihydroxy-7-oxo-cholan-24-oic Acid Ester

CAS Number

28071-17-2

Molecular Formula

C25 H40 O5

Molecular Weight

420.582

Accurate Mass

420.288

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4[C@@H](O)C3=O

InChI

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

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat