Geometry & MOs

Info

ID:	127279
PubChem CID:	50996858
Reduced:	NO4F5C32H38 (1)
Stoich.:	AB4C5D32E38 (1)
Weight, g/mol:	579.240799
ΔH_f, kcal/mol:	-435.33
Dipole, Da:	2.96
IP(EA), eV:	-9.31(-0.45)
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-prop-2-enylcarbamate

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

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)COC(=O)NC(C)(C)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

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)COC(=O)NC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):