Geometry & MOs

Info

ID:

417267

PubChem CID:

135091888

Reduced:

N2O2C17H24 (1)

Stoich.:

A2B2C17D24 (1)

Weight, g/mol:

812.367967

ΔHf, kcal/mol:

-68.69

Dipole, Da:

2.71

IP(EA), eV:

 -8.31(0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=NC=C1)N2CCC[C@]3(C2)CCC[C@H]3OC

DOS

IR

Vibrations