Geometry & MOs

Info

ID:	401075
PubChem CID:	135049992
Reduced:	N3O9H17C20 (1)
Stoich.:	A3B9C17D20 (1)
Weight, g/mol:	543.152931
ΔH_f, kcal/mol:	-158.75
Dipole, Da:	8.74
IP(EA), eV:	-10.42(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-cyanooxan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC(=O)CC(C(=O)OCC(=O)C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations