HN3
Summary
| Name: | 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
| Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| Formula: | C17 H23 N O4 |
| Formal charge: | 0 |
| Formula weight: | 305.369 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(4-methylphenyl)-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-(4-methylphenyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccc(cc1)C)CC2N3C(C(O)CC2)C(O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23 |
| SMILES | CACTVS | 3.341 | Cc1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(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 | Cc1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H23NO4/c1-10-2-4-11(5-3-10)14(20)8-12-6-7-13(19)16-17(22)15(21)9-18(12)16/h2-5,12-13,15-17,19,21-22H,6-9H2,1H3/t12-,13-,15-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | APAFVLSHHZZYGV-PVTMVUMOSA-N |
