Analyte Name

6-Ethylidene-Obeticholic Acid

CAS Number

1885104-64-2

Molecular Formula

C26 H42 O4

Molecular Weight

418.609

Accurate Mass

418.308

SMILES

C\C=C\1/[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14

InChI

InChI=1S/C26H42O4/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/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5-/t15-,16-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat