Geometry & MOs

Info

ID:

300558

PubChem CID:

121360519

Reduced:

N3H41C54 (1)

Stoich.:

A3B41C54 (1)

Weight, g/mol:

777.461139

ΔHf, kcal/mol:

259.88

Dipole, Da:

5.26

IP(EA), eV:

 -8.27(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,6S,9R,12R,15S)-6-(4-aminobutyl)-9-benzyl-N-tert-butyl-3-[(2,4-dimethylphenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide

Drug info:

PubChemData

Smile

C/C=C\C1=C(C2=C(N1C3=CC=CC=C3)C=CC(=C2)/C(=C/C=C(\C=N)/C4=CC=C(C=C4)C5=C6C=CC=CC6=C(C7=CC=CC=C75)C8=CC9=CC=CC=C9C=C8)/C)C=N

DOS

IR

Vibrations