Geometry & MOs

Info

ID:	415160
PubChem CID:	135088151
Reduced:	SO2N3C17H19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	634.347883
ΔH_f, kcal/mol:	-40.44
Dipole, Da:	8.52
IP(EA), eV:	-8.53(-0.75)
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-16-propanoyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=CC(=C2)SC)N3CCN4C(C3)COC4=O

DOS

IR

Vibrations