Geometry & MOs

Info

ID:

128727

PubChem CID:

51055806

Reduced:

N14O19C42H66 (1)

Stoich.:

A14B19C42D66 (1)

Weight, g/mol:

742.238727

ΔHf, kcal/mol:

-597.75

Dipole, Da:

7.39

IP(EA), eV:

 -8.89(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[[4-cyano-5-[(Z)-dimethylaminomethylideneamino]triazol-1-yl]methyl]oxan-3-yl] benzoate

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CN(CC([C@@H]3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)N=[N+]=[N-])O)[C@@H]5C[C@@H]([C@H](C([C@H]5O)O)O)N(CC([C@@H]6[C@@H]([C@@H]7[C@H](O6)OC(O7)(C)C)N=[N+]=[N-])O)CC([C@@H]8[C@@H]([C@@H]9[C@H](O8)OC(O9)(C)C)N=[N+]=[N-])O)O)N=[N+]=[N-])C

DOS

IR

Vibrations