Geometry & MOs

Info

ID:

12120

PubChem CID:

130685

Reduced:

O5C20H28 (1)

Stoich.:

A5B20C28 (1)

Weight, g/mol:

348.193674

ΔHf, kcal/mol:

-229.63

Dipole, Da:

9.36

IP(EA), eV:

 -9.57(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C1C[C@@H]([C@@]2([C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H](C2)O)CO)C(=O)CO

DOS

IR

Vibrations