ECP
概要
| 表記: | (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| 組成式: | C20 H36 O7 P2 |
| 電荷: | 0 |
| 化学式量: | 450.443 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 | (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate |
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=P(O)(O)OP(=O)(O)OC/C=C(\C)CCC1C(=C)\CCC2C(CCCC12C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | JCAIWDXKLCEQEO-PGHZQYBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC(CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C |
