Geometry & MOs

Info

ID:

307889

PubChem CID:

125310558

Reduced:

ClSO2N4H19C25 (1)

Stoich.:

ABC2D4E19F25 (1)

Weight, g/mol:

440.186875

ΔHf, kcal/mol:

57.7

Dipole, Da:

3.9

IP(EA), eV:

 -9.36(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(8R,9R,10R,11R,13S,14R,17S)-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] methanesulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)CS[C@@H]2N=C3C4=CC=CC=C4N=C3C(=O)N2C5=CC=C(C=C5)Cl

DOS

IR

Vibrations