Geometry & MOs

Info

ID:	165811
PubChem CID:	74600608
Reduced:	N3O7C12H28 (1)
Stoich.:	A3B7C12D28 (1)
Weight, g/mol:	452.152115
ΔH_f, kcal/mol:	-240.08
Dipole, Da:	9.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.765062
Charge, e:	0

Chem-info

IUPAC name:

methyl 17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

Drug info:

PubChemData

Smile

C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)[NH3+])O)O)O)[NH3+]

DOS

IR

Vibrations