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(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C |
SMILES | CACTVS | 3.341 | COc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=O)O)(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+ |
InChIKey | InChI | 1.03 | HEFCFLAGDDRJLE-VQHVLOKHSA-N |