Geometry & MOs

Info

ID:

403270

PubChem CID:

135059461

Reduced:

N2O17C25H33 (1)

Stoich.:

A2B17C25D33 (1)

Weight, g/mol:

663.188487

ΔHf, kcal/mol:

-618.87

Dipole, Da:

8.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755177

Charge, e:

 -1

Chem-info

IUPAC name:

(2S,4R,5R)-5-acetamido-2-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@@H](C[C@@](OC1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)[O-])OC2[C@H](C(O[C@H](C2O)OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)O

DOS

IR

Vibrations