Geometry & MOs

Info

ID:

179747

PubChem CID:

76525599

Reduced:

N9O10C62H83 (1)

Stoich.:

A9B10C62D83 (1)

Weight, g/mol:

1427.654556

ΔHf, kcal/mol:

-417.79

Dipole, Da:

8.01

IP(EA), eV:

 -8.71(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[26-amino-3-(4-aminobutyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexoxyphenyl)phenyl]benzamide;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CCCNC(=O)C5CC(CN5C(=O)C(NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC4=O)C(C)O)CCC7=CC=C(C=C7)O)CCCCN)N

DOS

IR

Vibrations