種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO |
InChI | InChI | 1.03 | InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1 |
InChIKey | InChI | 1.03 | HPEKDMRENBLBLH-URXFXBBRSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2 |
SMILES | CACTVS | 3.370 | CCC(CC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O |