Geometry & MOs

Info

ID:	225816
PubChem CID:	87226424
Reduced:	NaO2N3C7H14 (1)
Stoich.:	AB2C3D7E14 (1)
Weight, g/mol:	388.334131
ΔH_f, kcal/mol:	-42.93
Dipole, Da:	9.29
IP(EA), eV:	-7.2(0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanal

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](N1N(N=O)[O-])C.[Na+]

DOS

IR

Vibrations