26W
Summary
| Name: | N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine |
| Formula: | C18 H27 N O6 |
| Formal charge: | 0 |
| Formula weight: | 353.41 Da |
| Component type: | SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.6 | (3R)-3-(4-ethylphenyl)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | HOHFTRIQTPLVFO-JJLIPNPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)[C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCc1ccc(cc1)[CH](C)CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1ccc(cc1)C(C)CC(=O)NC2C(C(C(C(O2)CO)O)O)O |
