基本情報
- CAS
1268248-67-4- 標準SMILES
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O- InChIKey
MFYBEBGCQUYASP-DSGSWEBPSA-N- 分子式
- C28H51NO16
- 平均分子量
- 657.7 g/mol
- 単同位体質量
- 657.32078454
名称と識別子
- 優先名称
- Octyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-beta-D-glucopyranoside
- IUPAC
- N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- 英語名
- Octyl O-2-(acetylaMino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-α-D-Mannopyranosyl-(1→2)-D-Glucopyranoside
- 分子式
- C28H51NO16
- 分子量
- 657.7
名称と別名
1268248-67-4N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideOctyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-beta-D-glucopyranosideDTXSID30858218OO16826GlcNAc(b1-2)Man(a1-2)Glc-O-oct ylOctyl O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-2-O-alpha-D-mannopyranosyl-2-D-GlucopyranosideOCTYL 2-ACETAMIDO-2-DEOXY-B-D-GLUCOPYRANOSYL-(1-2)-A-D-MANNOPYRANOSYL-(1-2)-B-D-GLUCOPYRANOSIDEOctyl O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1?2)-O-a-D-mannopyranosyl-(1?2)-D-glucopyranosideGlcNAc(β1-2)Man(α1-2)Glc-O-octylOctyl O-2-(acetylaMino)-2-deoxy-β-D-glucopyranosyl-2-O-α-D-Mannopyranosyl-2-D-GlucopyranosideOctyl O-2-(acetylaMino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-α-D-Mannopyranosyl-(1→2)-D-Glucopyranoside
名称をさらに表示
D-Glucopyranoside, octyl O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-α-D-mannopyranosyl-(1→2)-
物性
構造計算による物性
- XLogP
- -1.8
- 極性表面積
- 267 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 16
- 回転可能結合数
- 16
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 872
物理化学的性質
- 沸点
- 937.7 · 937.7±65.0 °C(Predicted)
- 比重(密度)
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.84 · 12.84±0.70(Predicted)
化学と産業
応用分野
使用Octyl O-2-(acetylaMino)-2-deoxy-β-D-glucopyranosyl-2-O-α-D-Mannopyranosyl-2-D-Glucopyranoside is a trisaccharide substrate used in the study of substrate specificities and catalytic properties of the sister N-acetylglucosaminyltransferases, GnT-V and GnT-Vb.
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