Geometry & MOs

Info

ID:

16225

PubChem CID:

462192

Reduced:

O17C29H35 (1)

Stoich.:

A17B29C35 (1)

Weight, g/mol:

655.187425

ΔHf, kcal/mol:

-659.12

Dipole, Da:

1.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.403118

Charge, e:

 1

Chem-info

IUPAC name:

(2S,3R,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O

DOS

IR

Vibrations