Geometry & MOs

Info

ID:	418227
PubChem CID:	135103905
Reduced:	ClON4C19H21 (1)
Stoich.:	ABC4D19E21 (1)
Weight, g/mol:	578.321668
ΔH_f, kcal/mol:	-8.5
Dipole, Da:	1.8
IP(EA), eV:	-8.99(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)N)CN(C1)C(=O)CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations