Geometry & MOs

Info

ID:	309204
PubChem CID:	126540211
Reduced:	NO7C18H29 (1)
Stoich.:	AB7C18D29 (1)
Weight, g/mol:	482.306596
ΔH_f, kcal/mol:	-311.87
Dipole, Da:	6.55
IP(EA), eV:	-9.77(0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,8S,9S,10R,13R)-17-[(2R)-6-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-yl] hydrogen sulfate

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@]1([C@@](O[C@@H]2CN(C3(CC3)[C@@H]([C@H]2O1)C=O)C(=O)OC(C)(C)C)(C)OC)O

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@]1([C@@](O[C@@H]2CN(C3(CC3)[C@@H]([C@H]2O1)C=O)C(=O)OC(C)(C)C)(C)OC)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):