3alpha,7beta,12beta-Trihydroxy-5beta-cholanoic Acid-d3

Analyte Name

3alpha,7beta,12beta-Trihydroxy-5beta-cholanoic Acid-d3

Molecular Formula

C24 D3 H37 O5

Molecular Weight

411.59

Accurate Mass

411.306

SMILES

[2H]C1([2H])[C@H]2[C@@H]([C@@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)[C@]1([2H])O

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1/i12D2,20D

IUPAC

(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-11,11,12-trideuterio-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat