Geometry & MOs

Info

ID:	179379
PubChem CID:	76473938
Reduced:	N4O5C37H41 (1)
Stoich.:	A4B5C37D41 (1)
Weight, g/mol:	440.12123
ΔH_f, kcal/mol:	-84.63
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754287
Charge, e:	0

Chem-info

IUPAC name:

2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)acetyl iodide

Drug info:

PubChemData

Smile

C1C[N+](CCN1C2=CC=CC=C2)(C(=O)CC3=C(C=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(=O)C(CCC(=O)N)N

DOS

IR

Vibrations