Geometry & MOs

Info

ID:

215394

PubChem CID:

85084676

Reduced:

NO7C24H25 (2)

Stoich.:

AB7C24D25 (2)

Weight, g/mol:

878.366613

ΔHf, kcal/mol:

-445.43

Dipole, Da:

13.43

IP(EA), eV:

 -9.75(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2,4-dihydroxy-3-[3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=C(C=C7)C#N)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations