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Casrn : 53906-39-1

MolName : Tripotassium glycyrrhizin

MolecularFormula : K.K.K.C42H59O16

Smiles : CC(C)([C@H](CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)[C@H]3C[C@@]2(C)C([O-])=O)C3=C2)[C@](C)(CC3)[C@H]1C2=O)[C@H]3O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O.[K+].[K+].[K+]

InChI : InChI=1S/C42H62O16.3K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(

InChIK : ZXHXYXSTAYNRLQ-JSMRZEQFSA-K

CanonicalSyTyLFy : c38091b09f44191b

TotalMolweight : 937.208

Molweight : 819.914

MonoisotopicMass : 819.380315

CLogP : -5.2455

CLogS : -5.144

H Acceptors : 16

H Donors : 5

TotalSurfaceArea : 556.17

Relative PSA : 0.3605

PolarSurfaceArea : 275.53

Druglikeness : -1.9286

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.37931

Molecula Flexibility : 0.25996

Molecular Complexity : 1.0832

Fragments : 4

Non HAtoms : 58

NonCHAtoms : 16

Electronegative Atoms : 16

StereoCenters : 19

Rotatable Bond : 7

Rings Closures : 7

Small Rings : 7

Sp3Atoms : 48

Symmetricatoms : 1

AcidicOxygens : 3

StereoCon : this enantiomer