HN6
Summary
| Name: | (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol |
| Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine |
| Formula: | C20 H31 N O3 |
| Formal charge: | 0 |
| Formula weight: | 333.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol |
| OpenEye OEToolkits | 1.5.0 | (1S,2R,4S,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 |
| SMILES | CACTVS | 3.341 | CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1ccc(cc1)CC[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)CCC2CCC(C3N2CC(C3O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | QXPSLCODOUKVQZ-FVVUREQNSA-N |
