Geometry & MOs

Info

ID:

127955

PubChem CID:

51024709

Reduced:

FNSO5C24H25 (1)

Stoich.:

ABCD5E24F25 (1)

Weight, g/mol:

330.219495

ΔHf, kcal/mol:

-201.02

Dipole, Da:

5.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.930633

Charge, e:

 0

Chem-info

IUPAC name:

(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CCCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)F)C)NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)[O-]

DOS

IR

Vibrations