Geometry & MOs

Info

ID:

378141

PubChem CID:

134224215

Reduced:

O17C30H40 (1)

Stoich.:

A17B30C40 (1)

Weight, g/mol:

672.22655

ΔHf, kcal/mol:

-718.79

Dipole, Da:

1.89

IP(EA), eV:

 -8.98(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl] (5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3,4-dicarboxylate

Drug info:

PubChemData

Smile

C/C=C/1\C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)OC)C(=O)OCCC4=CC=C(C=C4)O

DOS

IR

Vibrations