Geometry & MOs

Info

ID:

308231

PubChem CID:

125323882

Reduced:

N3O4C26H33 (1)

Stoich.:

A3B4C26D33 (1)

Weight, g/mol:

568.299596

ΔHf, kcal/mol:

-137.87

Dipole, Da:

8.93

IP(EA), eV:

 -8.61(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-methyl-2-[4-[[4-oxo-4-[[(1R,4R,5R,8S,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]butanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC[C@H]3CCCN4[C@@H]3CCCC4)OC

DOS

IR

Vibrations