[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
Formula:C42H32N6O12
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate is not a drug-like molecule.
| MolName | [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate |
| MolecularFormula | C42H32N6O12 |
| Smiles | O=C(c1cnccc1)OC[C@H]([C@H]([C@@H]([C@@H](COC(c1cnccc1)=O)OC(c1cnccc1)=O)OC(c1cnccc1)=O)OC(c1cnccc1)=O)OC(c1cnccc1)=O |
| InChI | InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34-,35-,36-/m1/s1 |
| InChIK | IMRLNFKFNFLWQF-MGXDLYCJSA-N |
| TotalMolweight | 812.746 |
| Molweight | 812.746 |
| MonoisotopicMass | 812.207824 |
| CLogP | 2.4192 |
| CLogS | -4.164 |
| H Acceptors | 18 |
| TotalSurfaceArea | 608.64 |
| Relative PSA | 0.33527 |
| PolarSurfaceArea | 235.14 |
| Druglikeness | -0.52164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.3 |
| Fragments | 1 |
| Non HAtoms | 60 |
| NonCHAtoms | 18 |
| Electronegative Atoms | 18 |
| StereoCenters | 4 |
| Rotatable Bond | 23 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 36 |
| Sp3Atoms | 12 |
| Symmetricatoms | 30 |
| Aromatic Nitrogens | 6 |
| StereoCon | this enantiomer |
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1 - [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate | 2 - [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
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