Geometry & MOs

Info

ID:

223330

PubChem CID:

85334871

Reduced:

NNa6S6C15H18O24 (2)

Stoich.:

AB6C6D15E18F24 (2)

Weight, g/mol:

1933.5714

ΔHf, kcal/mol:

-2872.14

Dipole, Da:

40.02

IP(EA), eV:

 -8.63(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,4,6-triiodophenyl) 5-[10,13-dimethyl-3-[2-[[2,4,6-triiodo-3-[2-[(2,4,6-triiodophenyl)methyl]butanoyloxy]phenyl]methyl]butanoyloxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

Drug info:

PubChemData

Smile

C1=CC(C(C(C1N(CCCCCCN(C2C=CC(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C3C=CC(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C4C=CC(C(C4OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations