Geometry & MOs

Info

ID:

232327

PubChem CID:

87575995

Reduced:

ClON2H9C13 (1)

Stoich.:

ABC2D9E13 (1)

Weight, g/mol:

1300.431126

ΔHf, kcal/mol:

63.83

Dipole, Da:

3.15

IP(EA), eV:

-8.33(-1.35)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-[2-(hydroxymethyl)-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1[N+]#N)OC3=CC=CC=C32.[Cl-]

DOS

IR

Vibrations