種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC1CC1)c1ccc(OC)cc1 |
InChI | InChI | 1.06 | InChI=1S/C29H29NO6S/c1-35-24-14-8-21(9-15-24)30(17-18-2-3-18)37(33,34)26-16-25-27(19-4-10-22(31)11-5-19)28(29(26)36-25)20-6-12-23(32)13-7-20/h4-15,18,25-26,29,31-32H,2-3,16-17H2,1H3/t25-,26+,29+/m0/s1 |
InChIKey | InChI | 1.06 | VEBABUQGMLEWKT-IWVFXYMLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)N(CC2CC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N(CC2CC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N(CC2CC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |