Geometry & MOs

Info

ID:

138222

PubChem CID:

52329829

Reduced:

ClOSF2N4H17C25 (1)

Stoich.:

ABCD2E4F17G25 (1)

Weight, g/mol:

533.298867

ΔHf, kcal/mol:

20.44

Dipole, Da:

3.78

IP(EA), eV:

 -8.49(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate

Drug info:

PubChemData

Smile

CSC1=NN2[C@@H]([C@H]3[C@H](OC4=C(C3=NC2=N1)C=C(C=C4)Cl)C5=CC=CC=C5F)C6=CC=C(C=C6)F

DOS

IR

Vibrations