基本情報
- CAS
138430-53-2- 標準SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)CO)[C@H](C=O)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O- InChIKey
QJKNXGWUJQHJMA-URGUNTPUSA-N- 分子式
- C22H39N3O15
- 平均分子量
- 585.6 g/mol
- 単同位体質量
- 585.23811755
概要
a deacetylated chitobiose derivative
名称と識別子
- 優先名称
- 2-Amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
- IUPAC
- N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- 英語名
- 2-amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranoside
- 分子式
- C22H39N3O15
- 分子量
- 585.56
名称と別名
Glcn-glcnac-glcnac (chito)138430-53-22-Amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosideRefChem:85077N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideSCHEMBL29640387DTXSID809301142-amino-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxyglucopyranosyl-(1-4)-2-acetamido-2-deoxygluco2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-deoxy-2-[(1-hydroxyethylidene)amino]-beta-D-glucopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]-D-glucose2-Amino-2-deoxyhexopyranosyl-(1->4)-[2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)]-2-deoxy-2-[(1-hydroxyethylidene)amino]hexoseD-Glucose, O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
データベース識別子
物性
構造計算による物性
- XLogP
- -6.9
- 極性表面積
- 300 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 16
- 回転可能結合数
- 13
- 重原子数
- 40
- 形式電荷
- 0
- 複雑度
- 839
物理化学的性質
- 沸点
- 1065.2 · 1065.2±65.0 °C(Predicted)
- 比重(密度)
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.72 · 12.72±0.70(Predicted)
化学と産業
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