基本情報
- CAS
108808-61-3- 標準SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC- InChIKey
ZJEIXRMBHAATLQ-FYINUOHNSA-N- 分子式
- C48H94O15S2
- 平均分子量
- 975.4 g/mol
- 単同位体質量
- 974.60341463
概要
3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside is a glycoside that consists of alpha-D-galactosyl-(14)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative.
名称と識別子
- 優先名称
- 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside
- IUPAC
- (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
名称と別名
Gal2-bisulfone3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-alpha-D--galactopyranosyl-beta-D--galactopyranoside3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosideSCHEMBL10521785CHEBI:63518DTXSID801111442108808-61-3Q271326643-(Hexadecane-1-sulfonyl)-2-[(hexadecane-1-sulfonyl)methyl]propyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside3-(Hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-I+/--D-galactopyranosyl-I(2)-D-galactopyranoside
データベース識別子
- CAS
108808-61-3- PubChem CID
- 54549907
- DTXSID
DTXSID801111442- ChEBI
CHEBI:63518- Nikkaji
- J752.516H
物性
構造計算による物性
- XLogP
- 10.3
- 極性表面積
- 264 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 15
- 回転可能結合数
- 41
- 重原子数
- 65
- 形式電荷
- 0
- 複雑度
- 1,300
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