Geometry & MOs

Info

ID:

14524

PubChem CID:

413600

Reduced:

NO3C11H14 (3)

Stoich.:

AB3C11D14 (3)

Weight, g/mol:

624.292105

ΔHf, kcal/mol:

-271.99

Dipole, Da:

4.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.961671

Charge, e:

 1

Chem-info

IUPAC name:

methyl 13-amino-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate

Drug info:

PubChemData

Smile

COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)N)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

DOS

IR

Vibrations