Geometry & MOs

Info

ID:	176994
PubChem CID:	76123336
Reduced:	N2S2O9C19H22 (1)
Stoich.:	A2B2C9D19E22 (1)
Weight, g/mol:	474.24973
ΔH_f, kcal/mol:	-240.56
Dipole, Da:	5.68
IP(EA), eV:	-8.88(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CCOS(=O)(=O)OC(C)C1C2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])SC

DOS

IR

Vibrations