Geometry & MOs

Info

ID:

11865

PubChem CID:

122080

Reduced:

O6N7C44H57 (1)

Stoich.:

A6B7C44D57 (1)

Weight, g/mol:

779.437033

ΔHf, kcal/mol:

-227.38

Dipole, Da:

10.67

IP(EA), eV:

 -8.71(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations