Obsolete: 4U1
Summary
| Name: | (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| Formula: | C25 H42 N2 O19 |
| Formal charge: | 0 |
| Formula weight: | 674.603 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(O)C(C(OC1C(C(NC(C)=O)C(OC1CO)O)O)OC2COC3(OC(C(C(C3)O)NC(=O)C)C(C(CO)O)O)C(O)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | RPSBVJXBTXEJJG-LURNZOHQSA-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](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]2O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)C)O)CO)O)O)O)O |
