(3aR,5aS,8R,9S,9aS,9bS)-2-cyclohexyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C18H25NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aS,8R,9S,9aS,9bS)-2-cyclohexyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aS,8R,9S,9aS,9bS)-2-cyclohexyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C18H25NO5 |
| Smiles | O[C@H](CC([C@@H](CC[C@H]1C(N2C3CCCCC3)=O)[C@H]3[C@@H]1C2=O)=O)[C@H]3O |
| InChI | InChI=1S/C18H25NO5/c20-12-8-13(21)16(22)14-10(12)6-7-11-15(14)18(24)19(17(11)23)9-4-2-1-3-5-9/h9-11,13-16,21-22H,1-8H2/t10-,11+,13+,14+,15-,16+/m1/s1 |
| InChIK | IZOAZCKNYKTHHW-RDYRKAJQSA-N |
| TotalMolweight | 335.399 |
| Molweight | 335.399 |
| MonoisotopicMass | 335.173274 |
| CLogP | 0.5249 |
| CLogS | -2.777 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 233.33 |
| Relative PSA | 0.29516 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.5179 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 6 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 17 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aS,8R,9S,9aS,9bS)-2-cyclohexyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aS,8R,9S,9aS,9bS)-2-cyclohexyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
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