基本情報
- CAS
146478-74-2- 標準SMILES
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C- InChIKey
RONUKPQOBQKEHX-QHYZBLTGSA-N- 分子式
- C27H42ClNO8
- 平均分子量
- 544.1 g/mol
- 単同位体質量
- 543.259895
概要
[(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate has been reported in Pseudomonas with data available.
名称と識別子
- 優先名称
- (2Z,4S)-4-(Acetyloxy)-N-((2R,3R,5S,6S)-6-((2E,4E)-5-((2R,3R,4S,6S)-4-(chloromethyl)tetrahydro-3,4,6-trihydroxy-6-methyl-2H-pyran-2-yl)-3-methyl-2,4-pentadien-1-yl)tetrahydro-2,5-dimethyl-2H-pyran-3-yl)-2-pentenamide
- IUPAC
- [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
- 英語名
- FR901463
- 分子式
- C27H42ClNO8
- 分子量
- 544.08
名称と別名
146478-74-2DTXSID201098220(2Z,4S)-4-(Acetyloxy)-N-((2R,3R,5S,6S)-6-((2E,4E)-5-((2R,3R,4S,6S)-4-(chloromethyl)tetrahydro-3,4,6-trihydroxy-6-methyl-2H-pyran-2-yl)-3-methyl-2,4-pentadien-1-yl)tetrahydro-2,5-dimethyl-2H-pyran-3-yl)-2-pentenamide(2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)tetrahydro-3,4,6-trihydroxy-6-methyl-2H-pyran-2-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamideRefChem:1050040DTXCID201529964WB 2663A[(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate2-Pentenamide, 4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)tetrahydro-3,4,6-trihydroxy-6-methyl-2H-pyran-2-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-, (2Z,4S)-
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 135 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 10
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 892
物理化学的性質
- 沸点
- 715.397 · 715.397±60.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.235 · 1.235±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 12.466 · 12.466±0.70(predicted)
化学と産業
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