Deoxycholic-2,2,4,4-d4 Acid

Analyte Name

Deoxycholic Acid (2,2,4,4-D4)

CAS Number

112076-61-6

Molecular Formula

C24H36D4O4

Molecular Weight

396.6

Accurate Mass

396.3178

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]

InChI

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2

IUPAC

(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,4,4-d4)pentanoic acid

Unlabelled CAS Number

83-44-3

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Deoxycholic Acid

Purity

>95% (HPLC)