KPM
Summary
| Name: | 2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose |
| Formula: | C19 H30 N2 O13 |
| Formal charge: | 0 |
| Formula weight: | 494.447 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.6 | (2~{S},4~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{S})-7-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-2-methyl-8-oxidanyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(C(C(OC1O)CO)OC3OC2COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H30N2O13/c1-6(23)20-10-12(25)14(8(4-22)31-16(10)27)33-17-11(21-7(2)24)13(26)15-9(32-17)5-30-19(3,34-15)18(28)29/h8-17,22,25-27H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,28,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | ZDEWQEOMIIQXJL-JRZDJGMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(C)C(=O)O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C3C(O2)COC(O3)(C)C(=O)O)O)NC(=O)C)O |
