Geometry & MOs

Info

ID:	127278
PubChem CID:	50996857
Reduced:	NO4F5C31H36 (1)
Stoich.:	AB4C5D31E36 (1)
Weight, g/mol:	595.2721
ΔH_f, kcal/mol:	-435.56
Dipole, Da:	6.2
IP(EA), eV:	-9.42(-0.5)
Spin(S_z, 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-tert-butylcarbamate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)NC(=O)OCC1=CC=C(C=C1)[C@H]2C[C@]3(C(CC[C@]3(C(C(F)(F)F)(F)F)O)C4C2=C5CCC(=O)C=C5CC4)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)NC(=O)OCC1=CC=C(C=C1)[C@H]2C[C@]3(C(CC[C@]3(C(C(F)(F)F)(F)F)O)C4C2=C5CCC(=O)C=C5CC4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):