Geometry & MOs

Info

ID:

47552

PubChem CID:

10534156

Reduced:

Cl2N2O8H56C65 (1)

Stoich.:

A2B2C8D56E65 (1)

Weight, g/mol:

1073.503809

ΔHf, kcal/mol:

269.28

Dipole, Da:

67.55

IP(EA), eV:

 -7.83(-3.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,7S,10S,19S,22S,25R,35R)-N,35-bis(2-amino-2-oxoethyl)-22-[(2S)-butan-2-yl]-25-[(1S)-1-(4-methoxy-2,6-dimethylphenyl)ethyl]-29,29-dimethyl-2,8,16,21,24,27,34,37-octaoxo-30,31-dithia-3,9,15,20,23,26,33,36-octazatricyclo[17.13.5.03,7]heptatriacontane-10-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=C(C(=C2)C3=CC=CC=C3)C4=CC=[N+](C=C4)CCCCCCC[N+]5=CC=C(C=C5)C6=C(C=C(C=C6C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations