A1AHF
Summary
| Name: | N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide |
| Formula: | C46 H89 N O8 |
| Formal charge: | 0 |
| Formula weight: | 784.201 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanylidene-octadecan-2-yl]docosanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1 |
| InChIKey | InChI | 1.06 | HKCYWBHIRZDQLD-HMGLXMNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(=O)CCCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)CCCCCCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)CCCCCCCCCCCCCCC |
