3QL
Summary
| Name: | N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide |
| Formula: | C16 H26 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 406.385 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-4-yl]acetamide (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C(O)C(O)C(OC3OC1C(O)C(NC(=O)C)C2OC1CO2)CO)C |
| InChI | InChI | 1.03 | InChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | UVQRTGABPMLDOA-KSKNGZLJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]3CO[C@@H]1O3 |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH]3CO[CH]1O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO[C@@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O |
