Geometry & MOs

Info

ID:

218924

PubChem CID:

85090182

Reduced:

O6C13H13 (2)

Stoich.:

A6B13C13 (2)

Weight, g/mol:

530.360739

ΔHf, kcal/mol:

-445.49

Dipole, Da:

3.45

IP(EA), eV:

 -9.38(-1.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-(6-hydroxy-6-methylheptan-2-yl)-7-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-yl]oxy]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C)O)OC)O)O)O

DOS

IR

Vibrations