Geometry & MOs

Info

ID:

127277

PubChem CID:

50996837

Reduced:

Cl4N4O4H22C27 (1)

Stoich.:

A4B4C4D22E27 (1)

Weight, g/mol:

581.256449

ΔHf, kcal/mol:

44.13

Dipole, Da:

10.86

IP(EA), eV:

 -8.72(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(11R,13S,17S)-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]methyl N-propan-2-ylcarbamate

Drug info:

PubChemData

Smile

CC(=O)NCCCOC1=C(C=C(C=C1)Cl)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=C(C=C(C=C4Cl)Cl)Cl

DOS

IR

Vibrations