Methyl 3alpha,7alpha-Diacetoxy-12-oxo-5beta-cholan-24-oate

Analyte Name

Methyl 3alpha,7alpha-Diacetoxy-12-oxo-5beta-cholan-24-oate

CAS Number

28535-81-1

Molecular Formula

C29 H44 O7

Molecular Weight

504.66

Accurate Mass

504.3087

SMILES

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

InChI

InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1

IUPAC

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

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

Impurity Type

Intermediate

Purity

>95% (HPLC)