A1EC8
Summary
| Name: | ~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide |
| Synonyms: | 1246303-04-7 |
| Formula: | C42 H73 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 744.059 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H73N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-40(50)44-37(35-48)39(49)30-27-24-21-18-15-12-11-14-17-20-23-26-29-34-43-36-32-33-38(47(51)52)42-41(36)45-53-46-42/h27,30,32-33,37,39,43,48-49H,2-26,28-29,31,34-35H2,1H3,(H,44,50)/b30-27+/t37-,39+/m0/s1 |
| InChIKey | InChI | 1.06 | VBDLKCVULNLCGA-HVRWNUQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O |
