Geometry & MOs

Info

ID:	230777
PubChem CID:	87571980
Reduced:	FN2O10C23H31 (1)
Stoich.:	AB2C10D23E31 (1)
Weight, g/mol:	672.271437
ΔH_f, kcal/mol:	-440.28
Dipole, Da:	3.36
IP(EA), eV:	-8.75(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[5-methyl-1-propan-2-yl-4-[[4-(2-trimethylsilylethynyl)phenyl]methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate

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

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OC)O)O)O)O)CC3=C(C=C(C=C3)OC)F

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

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OC)O)O)O)O)CC3=C(C=C(C=C3)OC)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):