Hydroxy Itraconazole O-beta-D-Glucuronide Sodium Salt

Analyte Name

Hydroxy Itraconazole O-beta-D-Glucuronide Sodium Salt

Molecular Formula

C41 H45 Cl2 N8 Na O11

Molecular Weight

919.739

Accurate Mass

918.248

SMILES

CC(O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(=O)O[Na])C(C)N2N=CN(C2=O)c3ccc(cc3)N4CCN(CC4)c5ccc(OC[C@H]6CO[C@@](Cn7cncn7)(O6)c8ccc(Cl)cc8Cl)cc5

InChI

InChI=1S/C41H46Cl2N8O11.Na/c1-24(25(2)60-39-36(54)34(52)35(53)37(61-39)38(55)56)51-40(57)50(23-46-51)29-6-4-27(5-7-29)47-13-15-48(16-14-47)28-8-10-30(11-9-28)58-18-31-19-59-41(62-31,20-49-22-44-21-45-49)32-12-3-26(42)17-33(32)43;/h3-12,17,21-25,31,34-37,39,52-54H,13-16,18-20H2,1-2H3,(H,55,56);/q;+1/p-1/t24?,25?,31-,34+,35+,36-,37+,39+,41-;/m0./s1

IUPAC

[(2R,3R,4R,5S,6R)-6-[3-[4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yloxy]-3,4,5-trihydroxyoxane-2-carbonyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat