Geometry & MOs

Info

ID:

59227

PubChem CID:

24775792

Reduced:

NO4C27H35 (1)

Stoich.:

AB4C27D35 (1)

Weight, g/mol:

421.261694

ΔHf, kcal/mol:

-112.01

Dipole, Da:

4.17

IP(EA), eV:

 -8.96(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(1-oxidopyridin-1-ium-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]\4([C@H]([C@@H]3C[C@@H]5[C@@]2(C1)O5)CC/C4=C\C6=CC=CC=[N+]6[O-])C)C

DOS

IR

Vibrations