化工社化工社 化学情報印刷レポート · 研究参考用
HCID 178968614作成日:2026年11月3日
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
https://huagongshe.com/ja/chemical/178968614
![(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid の分子構造式](/img/chemical/178968614.png)
識別子と物理属性
| 分子式 | C70H104O32 |
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| 平均分子量 | 1,457.6 g/mol |
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| 単同位体質量 | 1,456.65107117 g/mol |
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| SMILES | COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@H]2C)cc1OC |
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| InChIKey | MNXFXXWQAAMVMW-UIWPPFJSSA-N |
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化学・物理的性質
| XLogP | -0.7 |
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| 極性表面積 | 495 |
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| 水素結合供与体数 | 16 |
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| 水素結合受容体数 | 32 |
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| 回転可能結合数 | 21 |
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| 重原子数 | 102 |
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| 形式電荷 | 0 |
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| 複雑度 | 2,980 |
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