種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1)\C=C\C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O |
SMILES | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)C=Cc3ccc(cc3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=O)O)(C)C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=O)O)(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+ |
InChIKey | InChI | 1.03 | ZXQHMEUGMCXKLO-KPKJPENVSA-N |