Geometry & MOs

Info

ID:

10809

PubChem CID:

108192

Reduced:

O8C25H36 (1)

Stoich.:

A8B25C36 (1)

Weight, g/mol:

464.241018

ΔHf, kcal/mol:

-383.5

Dipole, Da:

6.75

IP(EA), eV:

 -9.75(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C

DOS

IR

Vibrations