Geometry & MOs

Info

ID:

26288

PubChem CID:

643707

Reduced:

O2C13H18 (3)

Stoich.:

A2B13C18 (3)

Weight, g/mol:

680.204633

ΔHf, kcal/mol:

-296.67

Dipole, Da:

4.05

IP(EA), eV:

 -9.04(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O

DOS

IR

Vibrations