Geometry & MOs

Info

ID:

398462

PubChem CID:

135033381

Reduced:

O15H58C62 (1)

Stoich.:

A15B58C62 (1)

Weight, g/mol:

881.32587

ΔHf, kcal/mol:

-432.91

Dipole, Da:

4.99

IP(EA), eV:

 -9.42(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,4R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(3R,4S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CO[C@@H]1C([C@H]([C@H](C(O1)COCC2=CC=CC=C2)O[C@H]3C([C@H]([C@@H](C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations