HN4
Summary
| Name: | 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
| Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| Formula: | C20 H29 N O4 |
| Formal charge: | 0 |
| Formula weight: | 347.449 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(4-tert-butylphenyl)-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-tert-butylphenyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)c1ccc(cc1)C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23 |
| SMILES | CACTVS | 3.341 | CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)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 | CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15-,17-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | PKZGDTMZYSPKOW-POGZOPGASA-N |
