Geometry & MOs

Info

ID:

219524

PubChem CID:

85149097

Reduced:

O5C36H46 (1)

Stoich.:

A5B36C46 (1)

Weight, g/mol:

558.418529

ΔHf, kcal/mol:

-239.17

Dipole, Da:

4.99

IP(EA), eV:

 -8.61(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(4-tert-butylphenyl)cyclooctyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

Drug info:

PubChemData

Smile

CC(=O)OC1=CC2=C(CCC3C2(CCCC3(C)C(=O)OCC4(CCCC5(C4CCC6=C5C=C(C=C6)O)C)C)C)C=C1

DOS

IR

Vibrations