Geometry & MOs

Info

ID:

219029

PubChem CID:

85090388

Reduced:

NO4C24H48 (1)

Stoich.:

AB4C24D48 (1)

Weight, g/mol:

541.12045

ΔHf, kcal/mol:

-223.87

Dipole, Da:

4.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750777

Charge, e:

 0

Chem-info

IUPAC name:

[6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-16-methyl-3-oxo-6,7,8,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 2-methyl-1,3-thiazole-5-carboxylate

Drug info:

PubChemData

Smile

CCCC(CC1CCC(O1)C(C)C(C(C)C2CCC(O2)C(C)CO)O)[N+](C)(C)C

DOS

IR

Vibrations