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Casrn : 386229-69-2

MolName : Heptapotassium 1,3,4,6-tetra-O-sulfonato-beta-D-fructofuranosyl 2,3,4-tri-O-sulfonato-D-glucopyranoside

MolecularFormula : K.K.K.K.K.K.K.C12H15O32S7

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

InChI : InChI=1S/C12H22O32S7.7K/c13-1-4-6(40-47(20,21)22)8(42-49(26,27)28)9(43-50(29,30)31)11(37-4)39-12(3-36-46(17,18)19)10(44-51(32,33)34)7(41-48(23,24)25)5(38-12)2-35-45(14,15)16;;;;;;;/h4-11,13H,1-3H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,2

InChIK : QRADSVFOARSADG-XXYLWFAWSA-G

CanonicalSyTyLFy : 2556183cc0f6fbb6

TotalMolweight : 1169.37

Molweight : 895.681

MonoisotopicMass : 894.759145

CLogP : -24.647

CLogS : 8.704

H Acceptors : 32

H Donors : 1

TotalSurfaceArea : 497.31

Relative PSA : 0.83071

PolarSurfaceArea : 571.59

Druglikeness : -5.151

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.29412

Molecula Flexibility : 0.58137

Molecular Complexity : 1.0116

Fragments : 8

Non HAtoms : 51

NonCHAtoms : 39

Electronegative Atoms : 39

StereoCenters : 9

Rotatable Bond : 19

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 37

Symmetricatoms : 7

AcidicOxygens : 7

StereoCon : unknown chirality