Obeticholic Acid Acyl-b-D-glucuronide Benzyl Ester

Analyte Name

Obeticholic Acid Acyl-beta-D-glucuronide Benzyl Ester

Molecular Formula

C₃₉H₅₈O₁₀

Molecular Weight

686.87

Accurate Mass

686.4

SMILES

O[C@@H]1CC[C@@]2(C)[C@@]([C@@H](CC)[C@@H](O)[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4([C@H](C)CCC(O[C@@H]([C@@H]5O)O[C@H](C(OCC6=CC=CC=C6)=O)[C@@H](O)[C@@H]5O)=O)[H])([H])C1

InChI

InChI=1S/C39H58O10/c1-5-24-28-19-23(40)15-17-39(28,4)27-16-18-38(3)25(12-13-26(38)30(27)31(24)42)21(2)11-14-29(41)48-37-34(45)32(43)33(44)35(49-37)36(46)47-20-22-9-7-6-8-10-22/h6-10,21,23-28,30-35,37,40,42-45H,5,11-20H2,1-4H3/t21-,23-,24-,25-,26+,27+,28+,30+,31-,32+,33+,34-,35+,37-,38-,39-/m1/s1

IUPAC

benzyl (2S,3S,4S,5R,6S)-6-(((R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat