Geometry & MOs

Info

ID:

180644

PubChem CID:

76664058

Reduced:

N4S4Na5O17H47C58 (1)

Stoich.:

A4B4C5D17E47F58 (1)

Weight, g/mol:

905.352873

ΔHf, kcal/mol:

-486.45

Dipole, Da:

136.81

IP(EA), eV:

 -5.59(-2.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-acetamido-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)[O-])NC(=O)C3=C(C(=C(C=C3C)C)NC(=O)C4=CC=CC(=C4)CC(=O)CC5=CC(=CC=C5)C(=O)NC6=C(C=C(C(=C6C)C(=O)NC7=C8C(=C(C=C7)S(=O)(=O)[O-])C=[C-]C=C8S(=O)(=O)[O-])C)C)C)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations