Geometry & MOs

Info

ID:

127236

PubChem CID:

50995493

Reduced:

ClFON5H17C23 (1)

Stoich.:

ABCD5E17F23 (1)

Weight, g/mol:

569.23532

ΔHf, kcal/mol:

24.74

Dipole, Da:

2.89

IP(EA), eV:

 -8.21(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C1=CC(=C2C=CN(C2=C1)CC3=CNC4=C3C=CC=N4)NC(=O)NC5=C(C=CC=C5Cl)F

DOS

IR

Vibrations