(2S,4S,5R)-20-デ(1-ヒドロキシプロピル)-6-デメチル-2,6-ジエチル-5-ヒドロキシ-20-(1-ヒドロキシブチル)リソセリン
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
基本情報
- CAS
129905-10-8- 標準SMILES
CCC[C@H](O)[C@]1(CC)C[C@@H](C)[C@](O)([C@]2(C)C[C@@H](C)[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H]3O[C@@](O)([C@H](CC)C(=O)O)[C@@H](C)[C@H](O)[C@H]3CC)O2)O1- InChIKey
NZJHONRWXITMMC-SHVTYPMQSA-N- 分子式
- C38H68O11
- 平均分子量
- 700.9 g/mol
- 単同位体質量
- 700.47616298
概要
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid has been reported in Streptomyces with data available.
名称と識別子
- 優先名称
- (2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
- IUPAC
- (2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
- 現地名
- (2S,4S,5R)-20-デ(1-ヒドロキシプロピル)-6-デメチル-2,6-ジエチル-5-ヒドロキシ-20-(1-ヒドロキシブチル)リソセリン
- 英語名
- inostamycin
- 分子式
- C38H68O11
- 分子量
- 700.94
名称と別名
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid129905-10-8Lysocellin, 20-de(1-hydroxypropyl)-6-demethyl-2,6-diethyl-5-hydroxy-20-(1-hydroxybutyl)-, (2S,4S,5R)-DTXSID30926527(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(1R,2R,3S,5R)-5-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyl-tetrahydrofuran-2-yl]-3,5-dimethyl-tetrahydrofuran-2-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-2,4-dihydroxy-3-methyl-tetrahydropyran-2-yl]butanoic acid(7R)-2,4,6-Trideoxy-2,6-diethyl-7-[(2R,3R,4S,6R)-6-{(2S,2'R,3'R,4R,5R,5'S)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bioxolan]-5-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-4-methyl-beta-L-gulo-hept-3-ulopyranosonic acid2,4,6-Trideoxy-2,6-diethyl-7-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxybutyl)-2,3',4-trimethyl[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-4-methylhept-3-ulopyranosonic acid
物性
構造計算による物性
- XLogP
- 5.4
- 極性表面積
- 183 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 16
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,130
物理化学的性質
- 沸点
- 812.749 · 812.749±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.13 · 1.130±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 貯蔵温度
- -20 °C · -20°C
- 酸解離定数(Pka)
- 4.363 · 4.363±0.10(predicted)
関連反応
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