基本情報
- 標準SMILES
CCCCCC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@@H]3[C@H](O)[C@@]4(C2)OC(=O)N[C@H]4[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)N3C(=O)[C@@H](CC(C)C)NC(=O)C(COS(=O)(=O)O)OC)O[C@H](CO)[C@@H](O)[C@@H]1OC(N)=O- InChIKey
UQTGAESHECRZID-KPCQBTATSA-N- 分子式
- C40H64N8O19S
- 平均分子量
- 993 g/mol
- 単同位体質量
- 992.40084301
概要
Banyaside A is a dipeptide.
名称と識別子
- 優先名称
- Banyaside A
- IUPAC
- [(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate
名称と別名
Banyaside A((2S,3R,4S,5R,6R)-2-(((1S,5S,6R,8R,10R,12S)-6-(2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl)-12-hydroxy-7-((2R)-2-((2-methoxy-3-sulfooxypropanoyl)amino)-4-methylpentanoyl)-3-oxo-2-oxa-4,7-diazatricyclo(6.3.1.01,5)dodecan-10-yl)oxy)-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl) hexanoate(2S,3R,4S,5R,6R)-2-(((3aS,4R,6R,8R,9aS,10S)-4-((2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl)carbamoyl)-10-hydroxy-5-((2-methoxy-3-(sulfooxy)propanoyl)-D-leucyl)-2-oxooctahydro-2H-6,9a-methanooxazolo(4,5-c)azocin-8-yl)oxy)-4-(carbamoyloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl hexanoate(2S,3R,4S,5R,6R)-2-(((3aS,4R,6R,8R,9aS,10S)-4-((2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl)carbamoyl)-10-hydroxy-5-((2-methoxy-3-(sulfooxy)propanoyl)-D-leucyl)-2-oxooctahydro-2H-6,9a-methanooxazolo[4,5-c]azocin-8-yl)oxy)-4-(carbamoyloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl hexanoate[(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate
物性
構造計算による物性
- XLogP
- -2.5
- 極性表面積
- 409 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 20
- 回転可能結合数
- 25
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 2,010
関連反応
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化合物ノート
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