26Y
Summary
| Name: | N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine |
| Formula: | C18 H25 N O6 |
| Formal charge: | 0 |
| Formula weight: | 351.394 Da |
| Component type: | SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.6 | (E)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c2ccc(cc2)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | OPYZIUIJGFRFFX-AWRGUQPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)c1ccc(C=CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)CO)O)O)O |
