(3aR,5aR,9R,9aS,9bS)-2-cyclohexyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C18H23NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aR,9R,9aS,9bS)-2-cyclohexyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aR,9R,9aS,9bS)-2-cyclohexyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C18H23NO4 |
| Smiles | O[C@@H]([C@H]([C@@H]1C(N2C3CCCCC3)=O)[C@H]3CC[C@H]1C2=O)C=CC3=O |
| InChI | InChI=1S/C18H23NO4/c20-13-8-9-14(21)15-11(13)6-7-12-16(15)18(23)19(17(12)22)10-4-2-1-3-5-10/h8-12,14-16,21H,1-7H2/t11-,12-,14-,15-,16+/m0/s1 |
| InChIK | UUPOVLKLMKSBFY-YERCRUGSSA-N |
| TotalMolweight | 317.384 |
| Molweight | 317.384 |
| MonoisotopicMass | 317.162709 |
| CLogP | 1.1016 |
| CLogS | -2.948 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 227.22 |
| Relative PSA | 0.24544 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | -1.3941 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aR,9R,9aS,9bS)-2-cyclohexyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aR,9R,9aS,9bS)-2-cyclohexyl-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
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