Geometry & MOs

Info

ID:

430037

PubChem CID:

135170094

Reduced:

O9C56H104 (1)

Stoich.:

A9B56C104 (1)

Weight, g/mol:

622.332811

ΔHf, kcal/mol:

-578.64

Dipole, Da:

2.86

IP(EA), eV:

 -9.43(0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-ethyl-9-oxo-3-bicyclo[3.3.1]nonanyl)-2-(3-formyl-1-bicyclo[3.3.1]nonanyl)-6-(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl)benzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1C(C(C(C(O1)OC)OC(=O)CCCCCCC/C=C/CCCCCCCC)C(C)(C)OCCC(C)(C)O)C(C)(C)OCC

DOS

IR

Vibrations