Geometry & MOs

Info

ID:

230144

PubChem CID:

87570296

Reduced:

NBr2O4Cl8H18C24 (1)

Stoich.:

AB2C4D8E18F24 (1)

Weight, g/mol:

667.205145

ΔHf, kcal/mol:

-118.52

Dipole, Da:

7.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763279

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(C(=C(C(C1(Cl)Br)(O)O)[N+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=C(C(CC(C4(O)O)(Cl)Br)(Cl)Cl)Cl)Cl)(Cl)Cl

DOS

IR

Vibrations