Geometry & MOs

Info

ID:

425073

PubChem CID:

135125048

Reduced:

OSF3N4H13C19 (1)

Stoich.:

ABC3D4E13F19 (1)

Weight, g/mol:

912.447149

ΔHf, kcal/mol:

-63.15

Dipole, Da:

3.34

IP(EA), eV:

 -8.51(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=NC=CC(=C2)C(F)(F)F)C#CC3=CN=C(S3)N

DOS

IR

Vibrations