A16
Summary
| Name: | 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose |
| Formula: | C19 H35 N O13 |
| Formal charge: | 0 |
| Formula weight: | 485.48 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3C(OC2OC(C)C(NC1CC(CO)C(O)C(O)C1O)C(O)C2O)C(OC(O)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C[CH](CO)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3CC([C@H]([C@@H]([C@H]3O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3CC(C(C(C3O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C19H35NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h5-30H,2-4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | ARPGGXAVVRZVTA-FCTHMPQMSA-N |
