6-epi-Obeticholic Acid-d7

Analyte Name

6-epi-Obeticholic Acid-d7

Molecular Formula

C26 D7 H37 O4

Molecular Weight

427.668

Accurate Mass

427.368

SMILES

[2H]C([2H])([2H])C([2H])([2H])C1([2H])C2C[C@H](O)CC[C@]2(C)C3CC[C@]4(C)[C@H](CCC4[C@@H]3[C@]1([2H])O)[C@H](C)CCC(=O)O

InChI

InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17?,18-,19?,20?,21?,23+,24-,25-,26-/m1/s1/i1D3,5D2,17D,24D

IUPAC

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

Alternate CAS Number

915038-27-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat