Geometry & MOs

Info

ID:	46841
PubChem CID:	10527780
Reduced:	PN2O8C20H29 (1)
Stoich.:	AB2C8D20E29 (1)
Weight, g/mol:	456.189927
ΔH_f, kcal/mol:	-301.13
Dipole, Da:	9.89
IP(EA), eV:	-9.98(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,8R,9S,10R,13S,14S)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-3-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

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

CCN(CC)C(=O)C1=C([C@@H](C[C@@H](O1)OCC)C2=CC=C(C=C2)[N+](=O)[O-])P(=O)(OC)OC

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

CCN(CC)C(=O)C1=C([C@@H](C[C@@H](O1)OCC)C2=CC=C(C=C2)[N+](=O)[O-])P(=O)(OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):