Analyte Name

(3beta,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester

Molecular Formula

C25H37D5O5

Molecular Weight

427.63

Accurate Mass

427.33

SMILES

C[C@H](CCC(OC)=O)[C@](CC1)([H])[C@]2(C)[C@]1([H])[C@]3([H])[C@H](O)C[C@]4([H])C([2H])([2H])[C@](O)([2H])C([2H])([2H])C[C@]4(C)[C@@]3([H])C[C@@H]2O

InChI

InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1/i9D2,11D2,16D

IUPAC

methyl (R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,3,4,4-d5)pentanoate

Alternate CAS Number

52886-39-2

Unlabelled CAS Number

28050-54-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat