Geometry & MOs

Info

ID:

183023

PubChem CID:

76970252

Reduced:

I6N6O14C33H42 (1)

Stoich.:

A6B6C14D33E42 (1)

Weight, g/mol:

880.8651

ΔHf, kcal/mol:

-467.9

Dipole, Da:

14.32

IP(EA), eV:

 -8.72(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[(2R)-2,3-dihydroxypropyl]-3-N-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-[[(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]amino]benzene-1,3-dicarboxamide

Drug info:

PubChemData

Smile

CC(=O)N(C[C@@H](CNC1=C(C(=C(C(=C1I)C(=O)NC[C@@H](CO)O)I)C(=O)NC[C@H](CO)O)I)O)C2=C(C(=C(C(=C2I)C(=O)NC[C@H](CO)O)I)C(=O)NC[C@H](CO)O)I

DOS

IR

Vibrations