Geometry & MOs

Info

ID:

149087

PubChem CID:

53788758

Reduced:

SN2F3O8C13H14 (1)

Stoich.:

AB2C3D8E13F14 (1)

Weight, g/mol:

514.286529

ΔHf, kcal/mol:

-411.08

Dipole, Da:

8.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806923

Charge, e:

 0

Chem-info

IUPAC name:

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Drug info:

PubChemData

Smile

CC(=O)OCC1=C([N+]2(C(CC2=O)S(=O)(=O)C1)NC(=O)C(F)(F)F)C(=O)OC

DOS

IR

Vibrations