Geometry & MOs

Info

ID:

13966

PubChem CID:

401071

Reduced:

O5C29H40 (1)

Stoich.:

A5B29C40 (1)

Weight, g/mol:

468.287574

ΔHf, kcal/mol:

-211.09

Dipole, Da:

4.47

IP(EA), eV:

 -8.79(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC(=CC5=CC(=C(C(=C5)OC)OC)OC)C4=O)C)O

DOS

IR

Vibrations