9BU
(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
| Created: | 2018-03-08 |
| Last modified: | 2018-09-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 0 |
| Bond Count | 57 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
| Systematic Name (OpenEye OEToolkits) | [(2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3,6-dimethyl-octa-2,6-dienyl] 2-methylpropanoate |
| Formula | C22 H29 Cl O5 |
| Molecular Weight | 408.916 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(=O)OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl)c1O)O)C |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)OCC=C(C)CCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC(=CCOC(=O)C(C)C)C)O)C=O |
| Canonical SMILES | CACTVS | 3.385 | CC(C)C(=O)OC\C=C(/C)CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C(=C/COC(=O)C(C)C)/C)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+ |
| InChIKey | InChI | 1.03 | CDSDGHDLPGSGAB-UYSZGSBFSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 57330511 |
