種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)\C=C\c3cc(c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CCCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C |
SMILES | CACTVS | 3.341 | CCCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C26H32O4/c1-6-13-30-23-16-21-20(25(2,3)11-12-26(21,4)5)15-19(23)18-14-17(7-9-22(18)27)8-10-24(28)29/h7-10,14-16,27H,6,11-13H2,1-5H3,(H,28,29)/b10-8+ |
InChIKey | InChI | 1.03 | DJVKZKGDIQNPRJ-CSKARUKUSA-N |