ERA
Summary
| Name: | (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide |
| Formula: | C41 H75 N O3 |
| Formal charge: | 0 |
| Formula weight: | 630.039 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide |
| OpenEye OEToolkits | 1.7.0 | (7Z,15E,17E)-N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C\CCCCCC/C=C/C=C/CCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | LEGJBMXBXUBUBR-HYJMHJGISA-N |
