Geometry & MOs

Info

ID:

6123

PubChem CID:

67089

Reduced:

IO3C21H25 (1)

Stoich.:

AB3C21D25 (1)

Weight, g/mol:

450.085

ΔHf, kcal/mol:

-69.5

Dipole, Da:

0.82

IP(EA), eV:

 -8.74(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,11S,13S,14S)-17-(2-(125I)iodanylethynyl)-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Drug info:

PubChemData

Smile

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2(C#C[125I])O)CCC4=C3C=CC(=C4)O)OC

DOS

IR

Vibrations