I61
概要
| 表記: | Inulanolide A |
| 組成式: | C34 H44 O9 |
| 電荷: | 0 |
| 化学式量: | 596.708 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 | (4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate |
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 | CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1 |
| InChIKey | InChI | 1.03 | FPZMKWNKHQRDMW-DIZHKUDKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C@H]1O |
| SMILES | CACTVS | 3.385 | C[CH](CCCOC(C)=O)C1=C(C)C[CH]2OC(=O)[C]3(C[C]45[CH](C)C[CH]6OC(=O)C(=C)[CH]6CC4=C(C)[CH]3[CH]5OC(C)=O)[CH]2[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@@H]4[C@H]([C@]13C[C@]45[C@H]6[C@H](CC(=C([C@@H]6O)[C@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2 |
