A1D7T
Summary
| Name: | (~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide |
| Formula: | C36 H71 N O3 |
| Formal charge: | 0 |
| Formula weight: | 565.954 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]octadec-9-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17+/t34-,35+/m0/s1 |
| InChIKey | InChI | 1.06 | MJQIARGPQMNBGT-CJDDIQBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCC[CH](O)[CH](CO)NC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C/CCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O |
