Geometry & MOs

Info

ID:

220070

PubChem CID:

85165207

Reduced:

O6C41H56 (1)

Stoich.:

A6B41C56 (1)

Weight, g/mol:

644.40769

ΔHf, kcal/mol:

-216.95

Dipole, Da:

2.58

IP(EA), eV:

 -8.51(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(3,4-dimethoxybenzoyl)-4-methoxy-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

Drug info:

PubChemData

Smile

CC(=CCC1CC2(C(=C(C(=O)C(C2=O)(C1(C)C)CC=C(C)C)C(=O)C3=CC(=C(C=C3)OC)OC)OC)CC(CCC(=C)C)C(=C)C)C

DOS

IR

Vibrations