7-epi-Obeticholic Acid 3-Obeticholate Ester

Analyte Name

7-epi-Obeticholic Acid 3-Obeticholate Ester

CAS Number

1908444-28-9

Molecular Formula

C52 H86 O7

Molecular Weight

823.235

Accurate Mass

822.637

SMILES

CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O[C@@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H](CC[C@H]7[C@@H]6[C@H](O)[C@H](CC)[C@@H]5C4)[C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]8(C)CC[C@@H](O)C[C@@H]18

InChI

InChI=1S/C52H86O7/c1-9-33-41-27-31(53)19-23-51(41,7)39-21-25-50(6)36(14-16-37(50)45(39)47(33)57)30(4)12-18-44(56)59-32-20-24-52(8)40-22-26-49(5)35(29(3)11-17-43(54)55)13-15-38(49)46(40)48(58)34(10-2)42(52)28-32/h29-42,45-48,53,57-58H,9-28H2,1-8H3,(H,54,55

IUPAC

(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-7-hydroxy-10,13-dimeth

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat