種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(\C=C)cc(OC)c2c3cc(OC)c4c(O)cc5 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34)c12 |
SMILES | CACTVS | 3.370 | COc1cc(C=C)cc2[CH](O)Oc3c(cc(OC)c4c(O)ccc([CH]5O[CH]([CH](C)O)[CH](O)[CH]5O)c34)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@H]1[C@@H]([C@H]([C@H](O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)[C@@H](O4)O)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C1C(C(C(O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)C(O4)O)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C27H28O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26-32H,1H2,2-4H3/t11-,22-,23-,24+,26-,27-/m1/s1 |
InChIKey | InChI | 1.03 | YVGUIYUDGGDTSX-ZDRXMRRKSA-N |