Geometry & MOs

Info

ID:

85312

PubChem CID:

49873700

Reduced:

O15C49H56 (1)

Stoich.:

A15B49C56 (1)

Weight, g/mol:

598.170927

ΔHf, kcal/mol:

-568.22

Dipole, Da:

3.77

IP(EA), eV:

 -9.33(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl]oxy-5-fluorooxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations