Analyte Name

(3alpha,5beta)-3-(Benzoyloxy)-12-oxo-cholan-24-oic Acid Methyl Ester

Molecular Formula

C32H44O5

Molecular Weight

508.69

Accurate Mass

508.32

SMILES

[H][C@@]12C[C@H](OC(C3=CC=CC=C3)=O)CC[C@]1(C)[C@]4([H])[C@@]([C@@](CC[C@]5([H])[C@H](C)CCC(OC)=O)([H])[C@]5(C)C(C4)=O)([H])CC2

InChI

InChI=1S/C32H44O5/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/h5-9,20,22-27H,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,31+,32-/m1/s1

IUPAC

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

Alternate CAS Number

Diatereomer: 17225-41-1

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat