12Alpha-Deoxycholic Acid Methyl Ester 3Alpha-Benzoate

Analyte Name

12alpha-Deoxycholic Acid Methyl Ester 3alpha-Benzoate

CAS Number

5969-28-8

Molecular Formula

C₃₂H₄₆O₅

Molecular Weight

510.7

Accurate Mass

510.33

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](OC(=O)C5=CC=CC=C5)CC4)[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(OC)=O)C)[H])[H]

InChI

InChI=1S/C32H46O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-28,33H,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,28+,31+,32-/m1/s1

IUPAC

(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate

Storage Temperature

+20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat