Geometry & MOs

Info

ID:

219045

PubChem CID:

85090406

Reduced:

O5C35H42 (1)

Stoich.:

A5B35C42 (1)

Weight, g/mol:

542.325691

ΔHf, kcal/mol:

-191.45

Dipole, Da:

6.6

IP(EA), eV:

 -9.0(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(1,2,4-triazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

Drug info:

PubChemData

Smile

CC1CCC(C(C1)OC2C(C(C(=O)O2)CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)OCC5=CC=CC=C5)C(C)C

DOS

IR

Vibrations