Geometry & MOs

Info

ID:

397899

PubChem CID:

135030927

Reduced:

SO12C47H56 (1)

Stoich.:

AB12C47D56 (1)

Weight, g/mol:

638.2422

ΔHf, kcal/mol:

-444.51

Dipole, Da:

2.38

IP(EA), eV:

 -8.93(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S)-2-[(2R,5R)-3,5-dihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@H]1C(C([C@H](C(O1)OC2[C@@H](C(O[C@H](C2OC(=O)C)OCC3=CC=CC=C3SC(C)C)CO)OCC4=CC=CC=C4)OC(=O)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6

DOS

IR

Vibrations