Geometry & MOs

Info

ID:

164532

PubChem CID:

74413463

Reduced:

NO14C45H74 (1)

Stoich.:

AB14C45D74 (1)

Weight, g/mol:

673.230352

ΔHf, kcal/mol:

-618.47

Dipole, Da:

16.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755245

Charge, e:

 -1

Chem-info

IUPAC name:

5-acetamido-2-[[6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC1CCC2C(C3C([NH+]2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C

DOS

IR

Vibrations