J3L
Summary
| Name: | (2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid |
| Formula: | C19 H27 N O6 |
| Formal charge: | 0 |
| Formula weight: | 365.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-methyl-2-[[(2~{S},4~{R})-1-methyl-4-[(2~{E},4~{E})-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,15,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+/t13-,15+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | QTGRXFMVJJTPSQ-IGSUIHLESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C)C1=O |
| SMILES | CACTVS | 3.385 | CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C)C)C(O)=O)N(C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1=O)C)C[C@](C(C)C)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC=CC=CC(=O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O |
