Geometry & MOs

Info

ID:

3714

PubChem CID:

10051

Reduced:

O3C12H16 (2)

Stoich.:

A3B12C16 (2)

Weight, g/mol:

416.219889

ΔHf, kcal/mol:

-269.41

Dipole, Da:

8.59

IP(EA), eV:

 -9.62(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C[C@H]1CCC3C2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

DOS

IR

Vibrations