8D3
概要
| 表記: | (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol |
| 組成式: | C25 H37 Br O2 |
| 電荷: | 0 |
| 化学式量: | 449.464 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 | 2.0.6 | (6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol |
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/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | SZDVFUZKFPGYEK-WOJBJXKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr |
| SMILES | CACTVS | 3.385 | CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CCC2C(C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O |
