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Casrn : 132895-20-6

MolName : Dipotassium methyl 3,6-anhydro-2-O-sulfonato-4-O-(4-O-sulfonatohexopyranosyl)hexopyranoside

MolecularFormula : K.K.C13H20O16S2

Smiles : CO[C@H]([C@@H]([C@@H]1OC2)OS([O-])(=O)=O)O[C@@H]2C1O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1OS([O-])(=O)=O.[K+].[K+]

InChI : InChI=1S/C13H22O16S2.2K/c1-23-13-11(29-31(20,21)22)10-9(5(26-13)3-24-10)27-12-7(16)6(15)8(4(2-14)25-12)28-30(17,18)19;;/h4-16H,2-3H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2/t4-,5+,6-,7-,8+,9?,10-,11-,12-,13-;;/m1../s1

InChIK : XBOCQMUTMKHISG-ZVUFJNTJSA-L

CanonicalSyTyLFy : f4b68a150e516676

TotalMolweight : 574.614

Molweight : 496.418

MonoisotopicMass : 496.01928

CLogP : -9.1085

CLogS : 2.234

H Acceptors : 16

H Donors : 3

TotalSurfaceArea : 299.05

Relative PSA : 0.65213

PolarSurfaceArea : 256.46

Druglikeness : -16.686

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.45161

Molecula Flexibility : 0.31263

Molecular Complexity : 0.93173

Fragments : 3

Non HAtoms : 31

NonCHAtoms : 18

Electronegative Atoms : 18

StereoCenters : 10

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 4

Sp3Atoms : 27

Symmetricatoms : 2

AcidicOxygens : 2

StereoCon : unknown chirality