Y73
Summary
| Name: | N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide |
| Formula: | C42 H81 N O3 |
| Formal charge: | 0 |
| Formula weight: | 648.097 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (15Z)-N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-~{N}-[(~{E},2~{R},3~{R})-1,3-bis(oxidanyl)octadec-4-en-2-yl]tetracos-15-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCCCCCCCC/C=C\CCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1 |
| InChIKey | InChI | 1.06 | VJSBNBBOSZJDKB-MHVYWWPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O |
