Geometry & MOs

Info

ID:

219593

PubChem CID:

85149396

Reduced:

ClN4O6C31H37 (1)

Stoich.:

AB4C6D31E37 (1)

Weight, g/mol:

597.19722

ΔHf, kcal/mol:

-183.91

Dipole, Da:

4.11

IP(EA), eV:

 -8.89(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[4-[17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] ethylsulfanylformate

Drug info:

PubChemData

Smile

COC1C(C(OC(C1O)COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)CCN=C(N)N

DOS

IR

Vibrations