Geometry & MOs

Info

ID:	234609
PubChem CID:	92303163
Reduced:	N3O5C16H17 (1)
Stoich.:	A3B5C16D17 (1)
Weight, g/mol:	298.19328
ΔH_f, kcal/mol:	-61.67
Dipole, Da:	4.58
IP(EA), eV:	-9.76(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,9R,13R,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)/C=C(/C#N)\C(=O)N2CCOCC2)[N+](=O)[O-]

DOS

IR

Vibrations