Geometry & MOs

Info

ID:	298116
PubChem CID:	117647580
Reduced:	SO6C30H36 (1)
Stoich.:	AB6C30D36 (1)
Weight, g/mol:	514.23891
ΔH_f, kcal/mol:	-242.84
Dipole, Da:	1.16
IP(EA), eV:	-8.77(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[3-[[4-(4-hydroxybutyl)phenyl]methyl]-4-methylphenyl]-3-methyl-6-methylsulfanyloxan-4-yl] 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

C[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)C)CC3=CC=C(C=C3)/C=C/CC(=O)C)SC)OC(=O)C)OC(=O)C

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@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)C)CC3=CC=C(C=C3)/C=C/CC(=O)C)SC)OC(=O)C)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):