ETT
Summary
| Name: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid |
| Synonyms: | 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid |
| Formula: | C21 H27 N O8 |
| Formal charge: | 0 |
| Formula weight: | 421.441 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid |
| OpenEye OEToolkits | 1.7.0 | (2R,3R,4S)-3-acetamido-4-hydroxy-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-p yran-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C\C=C\c2ccc(cc2)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | CCPSTGRFUHTVNN-ZSEVYCOTSA-N |
