Geometry & MOs

Info

ID:

422940

PubChem CID:

135118656

Reduced:

O3N4C20H24 (1)

Stoich.:

A3B4C20D24 (1)

Weight, g/mol:

686.354031

ΔHf, kcal/mol:

-15.38

Dipole, Da:

4.21

IP(EA), eV:

 -8.78(-0.09)

Spin(Sz, 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-ylacetyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)CC3=C(NN=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations