Geometry & MOs

Info

ID:	6421
PubChem CID:	68573
Reduced:	NO2C21H27 (1)
Stoich.:	AB2C21D27 (1)
Weight, g/mol:	325.204179
ΔH_f, kcal/mol:	-72.41
Dipole, Da:	4.85
IP(EA), eV:	-8.57(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC#N)O)CCC4=C3C=CC(=C4)OC

DOS

IR

Vibrations