基本情報
- CAS
205451-26-9- 標準SMILES
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O- InChIKey
XQOLVZABAMENFN-HJPISQEMSA-N- 分子式
- C25H44O20S
- 平均分子量
- 696.7 g/mol
名称と識別子
- 優先名称
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 英語名
- Methyl O-beta-D-glucopyranosyl-(1-4)-S-beta-D-glucopyranosyl-(1-4)-O-4-thio-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside
- 分子式
- C25H44O20S
- 分子量
- 696.67
名称と別名
CHEMBL1797811Methyl cellobiosyl-4-thio-beta-cellobiosideBDBM50346884(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolβ-D-Glucopyranoside, methyl O-β-D-glucopyranosyl-(1→4)-S-β-D-glucopyranosyl-(1→4)-O-4-thio-β-D-glucopyranosyl-(1→4)-Methyl O-beta-D-glucopyranosyl-(1-4)-S-beta-D-glucopyranosyl-(1-4)-O-4-thio-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside
データベース識別子
- CAS
205451-26-9- ChEMBL
CHEMBL1797811- Nikkaji
- J1.002.670I
物性
構造計算による物性
- XLogP
- -7.7
- 極性表面積
- 353 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 21
- 回転可能結合数
- 11
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 940
物理化学的性質
- 沸点
- 1041.9 · 1041.9±65.0 °C(Predicted)
- 比重(密度)
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.79 · 12.79±0.70(Predicted)
化学と産業
サプライヤー1 社
BOC Sciences16314854226 · [email protected]
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