Geometry & MOs

Info

ID:	415632
PubChem CID:	135088631
Reduced:	SN2O3C17H18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	748.369681
ΔH_f, kcal/mol:	-73.76
Dipole, Da:	4.79
IP(EA), eV:	-9.21(-0.82)
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-16-(2-pyrazol-1-ylbenzoyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C3=C(C=CC=N3)C(=O)O)C4=C1SC=C4

DOS

IR

Vibrations