DK8
概要
| 表記: | 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione |
| 別名: | demethlymenaquinone-8 |
| 組成式: | C50 H70 O2 |
| 電荷: | 0 |
| 化学式量: | 703.09 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29-,44-31+,45-35+ |
| InChIKey | InChI | 1.03 | GDUBPWSFXUAETN-FTDSSYSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C)/C)/C)/C)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C)C)C)C |
