Geometry & MOs

Info

ID:

134414

PubChem CID:

51693563

Reduced:

O11H23C24 (1)

Stoich.:

A11B23C24 (1)

Weight, g/mol:

488.131862

ΔHf, kcal/mol:

-347.16

Dipole, Da:

3.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783595

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=C\2/[C@@H]([C@@H](OC2=O)C3=CC=C(C=C3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C(=O)[O-])O

DOS

IR

Vibrations