Geometry & MOs

Info

ID:

380924

PubChem CID:

134971524

Reduced:

O13C26H32 (1)

Stoich.:

A13B26C32 (1)

Weight, g/mol:

552.184291

ΔHf, kcal/mol:

-518.71

Dipole, Da:

2.59

IP(EA), eV:

 -8.98(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S)-2-(hydroxymethyl)-6-[4-[(E)-2-[3-hydroxy-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3C(C([C@@H](C(O3)CO)O)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O

DOS

IR

Vibrations