Analyte Name

Darunavir N-beta-D-Glucuronide Sodium Salt

Molecular Formula

C33H44N3NaO13S

Molecular Weight

745.77

SMILES

O=C(N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(C2=CC=C(N([H])[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O[Na])=O)O3)C=C2)(=O)=O)O[C@H]4CO[C@]5([H])[C@@]4([H])CCO5

InChI

InChI=1S/C33H45N3O13S.Na/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32;/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42);/q;+1/p-1/t22-,23-,24+,25-,26-,27-,28+,29-,30+,32+;/m0./s1

IUPAC

sodium;(2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylate

Alternate CAS Number

Salt free: 1159613-25-8

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Darunavir