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Casrn : 88442-80-2

MolName : Chenodiol magnesium

MolecularFormula : Mg.C24H39O4.C24H39O4

Smiles : C[C@H](CCC([O-])=O)[C@@H](CC1)[C@@](C)(CC[C@@H]2[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]1[C@@H]2[C@@H]3O.C[C@H](CCC([O-])=O)[C@@H](CC1)[C@@](C)(CC[C@@H]2[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]1[C@@H]2[C@@H]3O.[Mg+2]

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

InChIK : ALTUSCNIFSYQOT-TUTKYLFISA-L

CanonicalSyTyLFy : 67018d7c69ec2634

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 : 0.26196

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53571

Molecula Flexibility : 0.28407

Molecular Complexity : 0.944

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 : this enantiomer