HN2
Summary
| Name: | 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
| Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| Formula: | C16 H21 N O4 |
| Formal charge: | 0 |
| Formula weight: | 291.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
| OpenEye OEToolkits | 1.5.0 | 2-[(1S,2R,4S,5R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]-1-phenyl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1CC[C@H](CC(=O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]13 |
| SMILES | CACTVS | 3.341 | O[CH]1CC[CH](CC(=O)c2ccccc2)N3C[CH](O)[CH](O)[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | HEBIMHSFXQMUTK-CCECPURYSA-N |
