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Casrn : 359435-44-2

MolName : Pentapotassium 1,2,3,4,6-penta-O-sulfonato-D-glucopyranose

MolecularFormula : K.K.K.K.K.C6H7O21S5

Smiles : [O-]S(OC[C@H]([C@H]([C@@H]([C@H]1OS([O-])(=O)=O)OS([O-])(=O)=O)OS([O-])(=O)=O)OC1OS([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+].[K+]

InChI : InChI=1S/C6H12O21S5.5K/c7-28(8,9)22-1-2-3(24-29(10,11)12)4(25-30(13,14)15)5(26-31(16,17)18)6(23-2)27-32(19,20)21;;;;;/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21);;;;;/q;5*+1/p-5/t2-,3+,4-,5-,6?;;;;;/m1...../s1

InChIK : PWKOEMUICVNKKC-NGHXUDCSSA-I

CanonicalSyTyLFy : 484af95c80fc9581

TotalMolweight : 770.921

Molweight : 575.431

MonoisotopicMass : 574.80834

CLogP : -16.933

CLogS : 5.981

H Acceptors : 21

TotalSurfaceArea : 316.81

Relative PSA : 0.86582

PolarSurfaceArea : 383.28

Druglikeness : -5.1345

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.34375

Molecula Flexibility : 0.55852

Molecular Complexity : 0.91621

Fragments : 6

Non HAtoms : 32

NonCHAtoms : 26

Electronegative Atoms : 26

StereoCenters : 5

Rotatable Bond : 11

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 22

Symmetricatoms : 5

AcidicOxygens : 5

StereoCon : unknown chirality