Geometry & MOs

Info

ID:	127019
PubChem CID:	50987434
Reduced:	O5C32H32 (1)
Stoich.:	A5B32C32 (1)
Weight, g/mol:	420.340359
ΔH_f, kcal/mol:	-157.07
Dipole, Da:	4.55
IP(EA), eV:	-8.73(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,8S,9R,10R,13S,14S,17R)-17-[(2S)-6-fluoro-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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@]12CC[C@H]3[C@H]([C@H]1CC[C@H]2O)CCC4=CC(=C(C=C34)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

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@]12CC[C@H]3[C@H]([C@H]1CC[C@H]2O)CCC4=CC(=C(C=C34)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):