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Casrn : 22149-26-4

MolName : Glucoerysolin

MolecularFormula : K.C12H22NO11S3

Smiles : CS(CCCC/C(/S[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O)=N\OS([O-])(=O)=O)(=O)=O.[K+]

InChI : InChI=1S/C12H23NO11S3.K/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12;/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1/t7-,9+,10-,11-,12+;/m1./s1

InChIK : MRWGDPZZBCERIT-DXPAOODRSA-M

CanonicalSyTyLFy : cdc01d7b42c45dbd

TotalMolweight : 491.599

Molweight : 452.501

MonoisotopicMass : 452.035499

CLogP : -3.3991

CLogS : 0.384

H Acceptors : 12

H Donors : 4

TotalSurfaceArea : 294.11

Relative PSA : 0.58767

PolarSurfaceArea : 245.14

Druglikeness : -10.078

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.48148

Molecula Flexibility : 0.54613

Molecular Complexity : 0.79438

Fragments : 2

Non HAtoms : 27

NonCHAtoms : 15

Electronegative Atoms : 15

StereoCenters : 5

Rotatable Bond : 10

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 21

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon : this enantiomer