Geometry & MOs

Info

ID:

48783

PubChem CID:

11528326

Reduced:

KS16C30H52O73 (1)

Stoich.:

AB16C30D52E73 (1)

Weight, g/mol:

2091.588808

ΔHf, kcal/mol:

-2930.89

Dipole, Da:

10.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.789825

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-2,5-bis[[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-sulfooxyoxolan-3-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[K+]

DOS

IR

Vibrations