78F
Summary
| Name: | (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid |
| Formula: | C20 H34 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 398.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S},5~{S},6~{E},8~{E})-11-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxy]-3,5-dimethoxy-2,4-dimethyl-undeca-6,8-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C)(C(=O)O)C(OC)C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C20H34N2O6/c1-14(18(27-4)15(2)19(23)24)17(26-3)11-7-5-6-8-13-28-20(25)16-10-9-12-21-22-16/h5-7,11,14-18,21-22H,8-10,12-13H2,1-4H3,(H,23,24)/b6-5+,11-7+/t14-,15+,16-,17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | RVXHEXPQUYKMGS-JONDYOLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C)[CH](OC)[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)OC)[C@H]([C@@H](C)C(=O)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C=CC=CCCOC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC |
