Geometry & MOs

Info

ID:

161350

PubChem CID:

57391414

Reduced:

N2S2O6C17H18 (1)

Stoich.:

A2B2C6D17E18 (1)

Weight, g/mol:

472.258915

ΔHf, kcal/mol:

-144.57

Dipole, Da:

10.67

IP(EA), eV:

 -8.96(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)N3CSC[C@H]3C(=O)NO

DOS

IR

Vibrations