(2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
基本情報
- 標準SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
LDIAQNKCRRXZCD-WWQLTKNNSA-N- 分子式
- C60H102O28
- 平均分子量
- 1,271.4 g/mol
- 単同位体質量
- 1,270.65576262
名称と識別子
- 優先名称
- (2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4R,5R,6S)-2-[[(2R,3R,4R,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10S,12R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 456 Ų
- 水素結合供与体数
- 18
- 水素結合受容体数
- 28
- 回転可能結合数
- 19
- 重原子数
- 88
- 形式電荷
- 0
- 複雑度
- 2,320
関連反応
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