Geometry & MOs

Info

ID:

190804

PubChem CID:

78059375

Reduced:

N7O12C31H41 (1)

Stoich.:

A7B12C31D41 (1)

Weight, g/mol:

416.365431

ΔHf, kcal/mol:

-388.41

Dipole, Da:

9.88

IP(EA), eV:

 -10.2(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(5-ethyl-6-methylhept-3-en-2-yl)-6-(3-hydroxypropyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N(C1=O)C(CCC(=O)O)C(=O)O)C(CCCCN(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCCCN=[N+]=[N-])C(=O)O)CC

DOS

IR

Vibrations