Geometry & MOs

Info

ID:

402931

PubChem CID:

135057907

Reduced:

N2O16C23H32 (1)

Stoich.:

A2B16C23D32 (1)

Weight, g/mol:

607.162273

ΔHf, kcal/mol:

-604.71

Dipole, Da:

5.59

IP(EA), eV:

 -10.15(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(2R,4R,5R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@@H](C[C@@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCC2[C@@H](C(C([C@@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O)O

DOS

IR

Vibrations