Geometry & MOs

Info

ID:

448271

PubChem CID:

135289799

Reduced:

ClN2O3C19H19 (1)

Stoich.:

AB2C3D19E19 (1)

Weight, g/mol:

1234.791409

ΔHf, kcal/mol:

-65.07

Dipole, Da:

4.55

IP(EA), eV:

 -8.74(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCOC(=O)N1C(=CC2=C1N=C(C=C2)Cl)C3=CC=CC=C3OC

DOS

IR

Vibrations