Geometry & MOs

Info

ID:

230747

PubChem CID:

87571867

Reduced:

FN2O8C46H47 (1)

Stoich.:

AB2C8D46E47 (1)

Weight, g/mol:

436.220951

ΔHf, kcal/mol:

-229.98

Dipole, Da:

3.98

IP(EA), eV:

 -8.7(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=C(C=C(C=C7)OC)F

DOS

IR

Vibrations