Geometry & MOs

Info

ID:	436842
PubChem CID:	135212207
Reduced:	NO2C15H21 (1)
Stoich.:	AB2C15D21 (1)
Weight, g/mol:	542.26208
ΔH_f, kcal/mol:	-80.62
Dipole, Da:	5.82
IP(EA), eV:	-8.5(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CC1=C(COC1=C)N2CCC3(C2=O)CCCCC3

DOS

IR

Vibrations