[ATB-BMPA]|N-[1,3-bis({[(2S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide|2-N-[4-(1-Azitrifluoroethyl)benzoyl]-1,3-bis-(D-mannos-...

General Information

Structure

Molecular Formula

C₂₄H₃₂F₃N₃O₁₃

Molecular Mass

627.5183896

Exact Mass

627.18872276

Charge

InChI

InChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)10-3-1-9(2-4-10)20(37)28-11(7-40-18-12(5-31)42-21(38)16(35)14(18)33)8-41-19-13(6-32)43-22(39)17(36)15(19)34/h1-4,11-19,21-22,31-36,38-39H,5-8H2,(H,28,37)/t11?,12-,13-,14-,15-,16+,17+,18?,19?,21?,22?/m0/s1

InChIKey

NPJHSWNPVIJJGQ-IWUSFQELSA-N

Canonic Smiles

OC[C@@H]1OC(O)[C@@H]([C@@H](C1OCC(NC(=O)c1ccc(cc1)C1(N=N1)C(F)(F)F)COC1[C@H](CO)OC([C@@H]([C@@H]1O)O)O)O)O

Isomeric Smiles

N1=NC1(c1ccc(cc1)C(=O)NC(COC1[C@H]([C@H](C(O[C@H]1CO)O)O)O)COC1[C@H]([C@H](C(O[C@H]1CO)O)O)O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.004429

H Acceptors

H Donor