Geometry & MOs

Info

ID:

11405

PubChem CID:

115057

Reduced:

ClO6C43H55 (1)

Stoich.:

AB6C43D55 (1)

Weight, g/mol:

702.368717

ΔHf, kcal/mol:

-250.72

Dipole, Da:

4.94

IP(EA), eV:

 -9.68(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8R,9S,10R,13S,14S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC(=O)C1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34

DOS

IR

Vibrations