種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1 |
InChIKey | InChI | 1.06 | CFMRIVODIXTERW-BDTNDASRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1 |
SMILES | CACTVS | 3.385 | CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC(C)(C)c1cc(c(c(c1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC(C)(C)c1cc(c(c(c1)OC)C2C=C(C3CC2C3(C)C)CO)OC |