rac 8,14-Dihydroxy Efavirenz 14-O-beta-D-Glucuronide 8-O-Sulfate

Analyte Name

rac 8,14-Dihydroxy Efavirenz 14-O-beta-D-Glucuronide 8-O-Sulfate

Molecular Formula

C20 H17 Cl F3 N O13 S

Molecular Weight

603.861

Accurate Mass

603.006

SMILES

O[C@H]1[C@H](O)[C@@H](OC2(CC2)C#CC3(OC(=O)Nc4c(OS(=O)(=O)O)cc(Cl)cc34)C(F)(F)F)O[C@H]([C@@H]1O)C(=O)O

InChI

InChI=1S/C20H17ClF3NO13S/c21-7-5-8-10(9(6-7)38-39(32,33)34)25-17(31)37-19(8,20(22,23)24)4-3-18(1-2-18)36-16-13(28)11(26)12(27)14(35-16)15(29)30/h5-6,11-14,16,26-28H,1-2H2,(H,25,31)(H,29,30)(H,32,33,34)/t11-,12-,13+,14-,16-,19?/m1/s1

IUPAC

(2R,3R,4R,5S,6R)-6-[1-[2-[6-chloro-2-oxo-8-sulfooxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]ethynyl]cyclopropyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat