Geometry & MOs

Info

ID:

230372

PubChem CID:

87570739

Reduced:

F2S2N3O7H25C29 (1)

Stoich.:

A2B2C3D7E25F29 (1)

Weight, g/mol:

665.165029

ΔHf, kcal/mol:

-242.5

Dipole, Da:

12.03

IP(EA), eV:

 -9.21(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9R,10S,11S,13S,14S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(4-chloro-3-hydroxyphenoxy)benzoate

Drug info:

PubChemData

Smile

C1CNCCC1S(=O)(=O)C2=CC=C(C=C2)C(C(=O)NC3=NC=C(S3)OC4=CC=C(C=C4)C(=O)O)OC5=C(C=C(C=C5)F)F

DOS

IR

Vibrations