化工社化工社化学信息打印报告 · 仅供科研参考
[(6S,8R,8aS)-8-[(2S,4S,5S)-3-acetyloxy-4-[(2S,4S,5R)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-2,2-dimethyl-6-[(2S,4S,5S)-2,5,6-trimethyl-4-[(2R,5S,6R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-acetylchloranuidylazanium dichloride
![[(6S,8R,8aS)-8-[(2S,4S,5S)-3-acetyloxy-4-[(2S,4S,5R)-3-hydroxy-4,5,6-trimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]oxy-2,2-dimethyl-6-[(2S,4S,5S)-2,5,6-trimethyl-4-[(2R,5S,6R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-acetylchloranuidylazanium dichloride 分子结构式](/img/chemical/160808237.png)
标识与物理属性
| 分子式 | C52H84Cl3NO16-2 |
|---|---|
| 平均分子量 | 1,085.6 g/mol |
| SMILES | C[C@@H]1[C@@H](C([C@@H](OC1C)O[C@H]2[C@H](C(O[C@H](C2OC(=O)C)O[C@H]3[C@H]4C(COC(O4)(C)C)O[C@H](C3[NH2+][Cl-]C(=O)C)OC5[C@@H](OC([C@@H]([C@@H]5O[C@@H]6C(C([C@@H]([C@@H](O6)COCC7=CC=CC=C7)C)C)C)C)C)C)C)C)O)C.[Cl-].[Cl-] |
| InChIKey | PSAZHDZIMUDLHT-AJZUIGFXSA-L |
| PubChem CID | 160808237 |
化学与物理性质
| 极性表面积 | 191 |
|---|---|
| 氢键供体 | 2 |
| 氢键受体 | 19 |
| 可旋转键 | 15 |
| 重原子 | 72 |
| 形式电荷 | -2 |
| 复杂度 | 1,700 |