Geometry & MOs

Info

ID:	169019
PubChem CID:	75054916
Reduced:	ClN3O5H12C17 (1)
Stoich.:	AB3C5D12E17 (1)
Weight, g/mol:	612.223844
ΔH_f, kcal/mol:	-33.12
Dipole, Da:	4.54
IP(EA), eV:	-9.37(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate;hydrochloride

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1[N+](=O)[O-])C=C(C#N)C(=O)NC2=CC(=CC=C2)Cl)O

DOS

IR

Vibrations