Geometry & MOs

Info

ID:	2160
PubChem CID:	6063
Reduced:	ClN2O4C26H39 (1)
Stoich.:	AB2C4D26E39 (1)
Weight, g/mol:	478.259835
ΔH_f, kcal/mol:	-204.72
Dipole, Da:	8.0
IP(EA), eV:	-8.73(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride

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]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CN4CCN(CC4)C)O)CCC5=CC(=O)C=C[C@]35C)O.Cl

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]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CN4CCN(CC4)C)O)CCC5=CC(=O)C=C[C@]35C)O.Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):