N-Boc-2-hydroxy-mirabegron N-beta-D-Glucopyranuronic Acid Methyl Ester 2,3,4-Triacetate

Analyte Name

N-Boc-2-hydroxy-mirabegron N-beta-D-Glucopyranuronic Acid Methyl Ester 2,3,4-Triacetate

Molecular Formula

C40 H48 N4 O15 S

Molecular Weight

856.892

Accurate Mass

856.284

SMILES

COC(=O)[C@@H]1O[C@H](OC(=O)N(CCc2ccc(NC(=O)Cc3csc(NC(=O)OC(C)(C)C)n3)cc2)C[C@@H](O)c4ccccc4)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

InChI

InChI=1S/C40H48N4O15S/c1-22(45)54-31-32(55-23(2)46)34(56-24(3)47)36(57-33(31)35(50)53-7)58-39(52)44(20-29(48)26-11-9-8-10-12-26)18-17-25-13-15-27(16-14-25)41-30(49)19-28-21-60-37(42-28)43-38(51)59-40(4,5)6/h8-16,21,29,31-34,36,48H,17-20H2,1-7H3,(H,41,49)(H,42,43,51)/t29-,31-,32-,33-,34+,36-/m1/s1

IUPAC

methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamoyl]oxyoxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat