Methyl 3-p-Toluenesulfonate-cholic Acid Ester

Analyte Name

Methyl 3-p-Toluenesulfonate-cholic Acid Ester

CAS Number

28192-77-0

Molecular Formula

C32 H48 O7 S

Molecular Weight

576.784

Accurate Mass

576.312

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(=O)(=O)c5ccc(C)cc5

InChI

InChI=1S/C32H48O7S/c1-19-6-9-23(10-7-19)40(36,37)39-22-14-15-31(3)21(16-22)17-27(33)30-25-12-11-24(20(2)8-13-29(35)38-5)32(25,4)28(34)18-26(30)31/h6-7,9-10,20-22,24-28,30,33-34H,8,11-18H2,1-5H3/t20-,21+,22-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat