Geometry & MOs

Info

ID:

3173

PubChem CID:

9270

Reduced:

OC6H8 (4)

Stoich.:

AB6C8 (4)

Weight, g/mol:

384.23006

ΔHf, kcal/mol:

-161.39

Dipole, Da:

3.56

IP(EA), eV:

 -9.54(0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C

DOS

IR

Vibrations