Geometry & MOs

Info

ID:	414593
PubChem CID:	135087552
Reduced:	ClN5C20H22 (1)
Stoich.:	AB5C20D22 (1)
Weight, g/mol:	628.394833
ΔH_f, kcal/mol:	61.57
Dipole, Da:	3.31
IP(EA), eV:	-8.3(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=C(C=C2)Cl)N3CCN(CC3)C4=NC=NC(=C4C)C

DOS

IR

Vibrations