Geometry & MOs

Info

ID:

221833

PubChem CID:

85286190

Reduced:

ClSN2O7C32H37 (1)

Stoich.:

ABC2D7E32F37 (1)

Weight, g/mol:

629.216713

ΔHf, kcal/mol:

-216.92

Dipole, Da:

4.22

IP(EA), eV:

 -8.63(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[5-acetamido-6-(6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCN(CCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)OCC)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations