Analyte Name

(3alpha,5beta,6alpha)-6-Bromo-3-[(ethoxycarbonyl)oxy]-7-oxo-cholan-24-oic Acid Methyl Ester

CAS Number

125112-73-4

Molecular Formula

C28H43BrO6

Molecular Weight

555.54

Accurate Mass

554.2243

SMILES

CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@@H](Br)C(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)OC)[C@@]4(C)CC[C@H]23

InChI

InChI=1S/C28H43BrO6/c1-6-34-26(32)35-17-11-13-28(4)20-12-14-27(3)18(16(2)7-10-22(30)33-5)8-9-19(27)23(20)25(31)24(29)21(28)15-17/h16-21,23-24H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,23+,24-,27-,28-/m1/s1

IUPAC

methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-bromo-3-ethoxycarbonyloxy-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 Type

API

Product Format

Neat