Analyte Name

(S)-Efaveirenz N-beta-Glucoronide-2’,3’,4’-tetraO-acetate Methyl Ester

Molecular Formula

C27H25ClF3NO11

Molecular Weight

631.94

Accurate Mass

631.11

SMILES

ClC1=CC([C@@](C#CC2CC2)(C(F)(F)F)OC(N3[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(OC)=O)O4)=O)=C3C=C1

InChI

InChI=1S/C27H25ClF3NO11/c1-12(33)39-19-20(40-13(2)34)22(24(36)38-4)42-23(21(19)41-14(3)35)32-18-8-7-16(28)11-17(18)26(27(29,30)31,43-25(32)37)10-9-15-5-6-15/h7-8,11,15,19-23H,5-6H2,1-4H3/t19?,20?,21?,22?,23-,26?/m1/s1

IUPAC

(2R,3R,4S,5S,6S)-2-((S)-6-chloro-4-(cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-2H-benzo[d][1,3]oxazin-1(4H)-yl)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Alternate CAS Number

252343-21-8; 1702668-39-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat