Geometry & MOs

Info

ID:

176081

PubChem CID:

75992906

Reduced:

SO12N15C63H99 (1)

Stoich.:

AB12C15D63E99 (1)

Weight, g/mol:

1204.671677

ΔHf, kcal/mol:

-568.91

Dipole, Da:

2.34

IP(EA), eV:

 -8.96(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[18,27-bis(4-aminobutyl)-24-(2-amino-2-oxoethyl)-3-benzyl-11-hydroxy-30-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-propan-2-yl-1,4,7,13,16,19,22,25,28,31-decazatricyclo[31.3.0.09,13]hexatriacontan-21-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CS2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N

DOS

IR

Vibrations