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Casrn : 72124-77-7

MolName : PUBCHEM_16219184

MolecularFormula : Mg.C29H36N3O6.C29H36N3O6

Smiles : C[C@@H]([C@H]([C@H](C)C[C@H]1C)O[C@]11O[C@H](Cc2nc(c(C([O-])=O)c(cc3)NC)c3o2)[C@H](C)CC1)C(c1ccc[nH]1)=O.C[C@@H]([C@H]([C@H](C)C[C@H]1C)O[C@]11O[C@H](Cc2nc(c(C([O-])=O)c(cc3)NC)c3o2)[C@H](C)CC1)C(c1ccc[nH]1)=O.[Mg+2]

InChI : InChI=1S/2C29H37N3O6.Mg/c2*1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;/h2*6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);/q;;+2/p-2/t2*15-,16+,17-,18-,22-,27+,29+;/m11./

InChIK : XBWKBTZDBYFEMH-YYIQHXPASA-L

CanonicalSyTyLFy : c6c63bfdbc7c791a

TotalMolweight : 1069.54

Molweight : 522.62

MonoisotopicMass : 522.260412

CLogP : 1.4068

CLogS : -5.473

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 394.88

Relative PSA : 0.28082

PolarSurfaceArea : 129.51

Druglikeness : 2.8168

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.47368

Molecula Flexibility : 0.345

Molecular Complexity : 0.96528

Fragments : 3

Non HAtoms : 38

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 7

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 14

Sp3Atoms : 19

Amines : 1

Aromatic Amines : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon : this enantiomer