Geometry & MOs

Info

ID:	307562
PubChem CID:	125307500
Reduced:	ClSN3O6H18C19 (1)
Stoich.:	ABC3D6E18F19 (1)
Weight, g/mol:	462.230365
ΔH_f, kcal/mol:	-191.93
Dipole, Da:	1.4
IP(EA), eV:	-8.81(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-17-[(2S)-5,5-dichloro-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

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

C1[C@H](OC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OCC3=O)O)CNC(=O)C4=CC=C(S4)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

C1[C@H](OC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OCC3=O)O)CNC(=O)C4=CC=C(S4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):