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Casrn : 212505-51-6

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

MolecularFormula : Mg.C24H39O4.C24H39O4

Smiles : C[C@H](CCC([O-])=O)[C@@H](CCC1C(CC2)C(C3)[C@@](C)(CC4)[C@H]2C[C@@H]4O)[C@@]1(C)[C@H]3O.C[C@H](CCC([O-])=O)[C@@H](CCC1C(CC2)C(C3)[C@@](C)(CC4)[C@H]2C[C@@H]4O)[C@@]1(C)[C@H]3O.[Mg+2]

InChI : InChI=1S/2C24H40O4.Mg/c2*1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h2*14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*14-,15+,16+,17?,18-,19?,20?,21+,23+,24-;/m11./s1

InChIK : KVPZPSPOBQUDPV-KKJHWSNCSA-L

CanonicalSyTyLFy : f00f910642f229a9

TotalMolweight : 807.444

Molweight : 391.57

MonoisotopicMass : 391.284835

CLogP : 1.9555

CLogS : -4.879

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 292.68

Relative PSA : 0.18286

PolarSurfaceArea : 80.59

Druglikeness : 0.77236

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.53571

Molecula Flexibility : 0.33802

Molecular Complexity : 0.93526

Fragments : 3

Non HAtoms : 28

NonCHAtoms : 4

Electronegative Atoms : 4

StereoCenters : 10

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Sp3Atoms : 26

AcidicOxygens : 1

StereoCon : unknown chirality