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Casrn : 7786-84-7

MolName : Magnesium bis(3,7,12-trioxocholan-24-oate)

MolecularFormula : Mg.C24H33O5.C24H33O5

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

InChI : InChI=1S/2C24H34O5.Mg/c2*1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h2*13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;;+2/p-2/t2*13-,14-,16-,17+,18-,22-,23+,24-;/m11./s1

InChIK : JKWGGYRLJAHBMT-RUCHJNFMSA-L

CanonicalSyTyLFy : c272cdf332f179a8

TotalMolweight : 827.347

Molweight : 401.521

MonoisotopicMass : 401.2328

CLogP : 1.5345

CLogS : -4.633

H Acceptors : 5

TotalSurfaceArea : 294.47

Relative PSA : 0.22563

PolarSurfaceArea : 91.34

Druglikeness : -0.17766

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.51724

Molecula Flexibility : 0.28792

Molecular Complexity : 0.94743

Fragments : 3

Non HAtoms : 29

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Sp3Atoms : 21

AcidicOxygens : 1

StereoCon : this enantiomer