種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O |
InChI | InChI | 1.03 | InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1 |
InChIKey | InChI | 1.03 | IXZUPBUEKFXTSD-ZHJQRIIBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13 |
SMILES | CACTVS | 3.385 | CC(CC[CH](O)C(C)(C)O)=CCOc1c2ccoc2cc3OC(=O)C=Cc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H](C(C)(C)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O |