SUW
Summary
| Name: | ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC |
| Formula: | C23 H28 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 476.476 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 5-(acetylamino)-3,5,9-trideoxy-9-[(naphthalen-2-ylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(naphthalen-2-ylcarbonylamino)propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O |
| SMILES | CACTVS | 3.341 | CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N2O9/c1-12(26)25-18-16(27)10-23(33-2,22(31)32)34-20(18)19(29)17(28)11-24-21(30)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16-20,27-29H,10-11H2,1-2H3,(H,24,30)(H,25,26)(H,31,32)/t16-,17+,18+,19+,20+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | NCJJDBXUFQPTHE-GCIBVHORSA-N |
