Geometry & MOs

Info

ID:

378140

PubChem CID:

134224214

Reduced:

O16C23H34 (1)

Stoich.:

A16B23C34 (1)

Weight, g/mol:

672.22655

ΔHf, kcal/mol:

-689.52

Dipole, Da:

4.26

IP(EA), eV:

 -9.97(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl (5E)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)OC

DOS

IR

Vibrations