Geometry & MOs

Info

ID:

430038

PubChem CID:

135170095

Reduced:

SO6C37H50 (1)

Stoich.:

AB6C37D50 (1)

Weight, g/mol:

628.379761

ΔHf, kcal/mol:

-274.55

Dipole, Da:

7.81

IP(EA), eV:

 -9.54(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1C2CCCC(C2=O)CC1C3=CC(=C(C(=C3)C45CCCC(C4)CC(C5)C=O)S(=O)(=O)O)C6CC7CC(C(=O)C(C7)C6)C

DOS

IR

Vibrations