(3a,5b,12a)-3-(Benzoyloxy)-12-[(methylsulfonyl)oxy]-cholan-24-oic Acid Methyl Ester

Analyte Name

(3alpha,5beta,12alpha)-3-(Benzoyloxy)-12-[(methylsulfonyl)oxy]-cholan-24-oic Acid Methyl Ester

CAS Number

214544-12-4

Molecular Formula

C33H48O7S

Molecular Weight

588.8

Accurate Mass

588.31

SMILES

O=C(O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](OS(=O)(C)=O)[C@]4(C)[C@@H]([C@@H](CCC(OC)=O)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C1)C5=CC=CC=C5

InChI

InChI=1S/C33H48O7S/c1-21(11-16-30(34)38-4)26-14-15-27-25-13-12-23-19-24(39-31(35)22-9-7-6-8-10-22)17-18-32(23,2)28(25)20-29(33(26,27)3)40-41(5,36)37/h6-10,21,23-29H,11-20H2,1-5H3/t21-,23-,24-,25+,26-,27+,28+,29+,32+,33-/m1/s1

IUPAC

(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-((methylsulfonyl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl Benzoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Transport Restrictions

Air Excepted Air Dangerous

Product Format

Neat