Bicalutamide 2,3,4-Triacetate alpha-D-Glucopyranuronic Acid Methyl Ester

Analyte Name

Bicalutamide 2,3,4-Triacetate alpha-D-Glucopyranuronic Acid Methyl Ester

Molecular Formula

C31 H30 F4 N2 O13 S

Molecular Weight

746.634

Accurate Mass

746.14

SMILES

COC(=O)[C@@H]1O[C@H](OC(C)(CS(=O)(=O)c2ccc(F)cc2)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

InChI

InChI=1S/C31H30F4N2O13S/c1-15(38)46-23-24(47-16(2)39)26(48-17(3)40)28(49-25(23)27(41)45-5)50-30(4,14-51(43,44)21-10-7-19(32)8-11-21)29(42)37-20-9-6-18(13-36)22(12-20)31(33,34)35/h6-12,23-26,28H,14H2,1-5H3,(H,37,42)/t23-,24-,25-,26+,28-,30?/m1/s1

IUPAC

methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfonyl-2-methyl-1-oxopropan-2-yl]oxyoxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat