Geometry & MOs

Info

ID:

168381

PubChem CID:

74959822

Reduced:

NC25H32 (1)

Stoich.:

AB25C32 (1)

Weight, g/mol:

474.37091

ΔHf, kcal/mol:

58.12

Dipole, Da:

2.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754945

Charge, e:

 0

Chem-info

IUPAC name:

7-hydroxy-6-[2-(5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=CC2CC3CCC(C2)[N+]3(C)C)C4=CC=CC=C4C

DOS

IR

Vibrations