Geometry & MOs

Info

ID:

214891

PubChem CID:

85083807

Reduced:

O6C41H46 (1)

Stoich.:

A6B41C46 (1)

Weight, g/mol:

634.386954

ΔHf, kcal/mol:

-38.06

Dipole, Da:

4.61

IP(EA), eV:

 -7.96(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Drug info:

PubChemData

Smile

COCC12C3CC(C1(C4C2C5CC4C6=C(C7=CC8=CC=CC=C8C=C7C(=C56)OC)OC)COC)C9C3C1(C9(C2CC1C=C2)CO)CO

DOS

IR

Vibrations