Y02
概要
| 表記: | (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide |
| 組成式: | C23 H37 N O6 |
| 電荷: | 0 |
| 化学式量: | 423.543 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide |
| OpenEye OEToolkits | 1.7.0 | (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(NCCOc1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C |
| SMILES | CACTVS | 3.370 | CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCCOc1c(C)cc(C)cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)C)OCCNC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)OC)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)C)OCCNC(=O)C(C(C(C(C=CC(C)(C)C)O)O)O)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C23H37NO6/c1-14-12-15(2)20(16(3)13-14)30-11-10-24-22(28)21(29-7)19(27)18(26)17(25)8-9-23(4,5)6/h8-9,12-13,17-19,21,25-27H,10-11H2,1-7H3,(H,24,28)/b9-8+/t17-,18+,19-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | UMRMEUOEFMNZRM-SWQIVCBNSA-N |
