Geometry & MOs

Info

ID:

47533

PubChem CID:

10533926

Reduced:

N4O12C55H56 (1)

Stoich.:

A4B12C55D56 (1)

Weight, g/mol:

967.605463

ΔHf, kcal/mol:

-187.66

Dipole, Da:

11.96

IP(EA), eV:

 -9.2(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=[N+]=[N-])OC4([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)COCC8=CC=CC=C8)O[C@@H](O1)C9=CC=CC=C9

DOS

IR

Vibrations