78Q
Summary
| Name: | (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid |
| Formula: | C21 H30 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 390.473 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{E},2~{R},3~{R})-7-[3-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxymethyl]phenyl]-3-methoxy-2-methyl-hept-6-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1NCCCC1C(OCc2cccc(c2)\C=C\CCC(C(C(O)=O)C)OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H30N2O5/c1-15(20(24)25)19(27-2)11-4-3-7-16-8-5-9-17(13-16)14-28-21(26)18-10-6-12-22-23-18/h3,5,7-9,13,15,18-19,22-23H,4,6,10-12,14H2,1-2H3,(H,24,25)/b7-3+/t15-,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | SDVFXCWSICLLGR-UBHKYMMISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@H]2CCCNN2)c1)[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH](CCC=Cc1cccc(COC(=O)[CH]2CCCNN2)c1)[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@@H](CC/C=C/c1cccc(c1)COC(=O)[C@@H]2CCCNN2)OC)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(CCC=Cc1cccc(c1)COC(=O)C2CCCNN2)OC)C(=O)O |
