Geometry & MOs

Info

ID:	43608
PubChem CID:	10321539
Reduced:	ON8C24H34 (1)
Stoich.:	AB8C24D34 (1)
Weight, g/mol:	450.27701
ΔH_f, kcal/mol:	53.66
Dipole, Da:	6.24
IP(EA), eV:	-8.68(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-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

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2C3=C(CN(C3)C4=NC(=NC=C4)NCCN(C)C)NN2

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)(C)C1=CC=C(C=C1)C(=O)NC2C3=C(CN(C3)C4=NC(=NC=C4)NCCN(C)C)NN2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):