Geometry & MOs

Info

ID:

918

PubChem CID:

3531

Reduced:

O3C19H25 (2)

Stoich.:

A3B19C25 (2)

Weight, g/mol:

602.360739

ΔHf, kcal/mol:

-239.84

Dipole, Da:

2.96

IP(EA), eV:

 -9.05(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations