Geometry & MOs

Info

ID:

12136

PubChem CID:

131207

Reduced:

O7C28H32 (1)

Stoich.:

A7B28C32 (1)

Weight, g/mol:

480.214803

ΔHf, kcal/mol:

-268.08

Dipole, Da:

6.46

IP(EA), eV:

 -9.86(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate

Drug info:

PubChemData

Smile

C[C@]12CC([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C(O)O)OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=C[C@]35C)O

DOS

IR

Vibrations