Geometry & MOs

Info

ID:	381221
PubChem CID:	134971885
Reduced:	O2N3C21H23 (1)
Stoich.:	A2B3C21D23 (1)
Weight, g/mol:	559.25224
ΔH_f, kcal/mol:	-5.59
Dipole, Da:	2.69
IP(EA), eV:	-8.93(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S,5S,10S,13R)-3-iodo-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] nitrate

Drug info:

PubChemData

Smile

COC(=O)[C@H](CCC1=CC(=NN1)C2=CC=CC=C2)NCC3=CC=CC=C3

DOS

IR

Vibrations