X1F
Summary
| Name: | 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| Formula: | C15 H23 N O11 |
| Formal charge: | 0 |
| Formula weight: | 393.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,3-diacetyloxy-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C1(O)CC(O)C(NC(C)=O)C(O1)C(OC(C)=O)C(O)COC(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C15H23NO11/c1-6(17)16-11-9(20)4-15(24,14(22)23)27-13(11)12(26-8(3)19)10(21)5-25-7(2)18/h9-13,20-21,24H,4-5H2,1-3H3,(H,16,17)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | NIHNZVQGPXTJRU-FSTWUICMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)COC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)COC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=O)C)(C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)(C(=O)O)O)O |
