Bazedoxifene 5-|A-D-Glucuronide
基本情報
- CAS
328933-56-8- 標準SMILES
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12- InChIKey
PAAXRVKIJQNQMY-VNOFEJHXSA-N- 分子式
- C36H42N2O9
- 平均分子量
- 646.7 g/mol
- 単同位体質量
- 646.28903092
名称と識別子
- 優先名称
- Bazedoxifene 5-|A-D-Glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 英語名
- Bazedoxifene 5-β-D-Glucuronide
- 分子式
- C36H42N2O9
- 分子量
- 646.73
名称と別名
328933-56-8Bazedoxifene 5-|A-D-GlucuronideBazedoxifene-5-GlucuronideBZA-5-glucuronideZ271JQC8WYUNII-Z271JQC8WYWAY-145096(2S,3S,4S,5R,6S)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidBazedoxifene 5-?-D-GlucuronideBAZEDOXIFENE 5-BETA-D-GLUCURONIDE1-((4-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-yl beta-D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-yl
名称をさらに表示
Bazedoxifene-β-D-GlucuronideBazedoxifene-5-β-glucuronideBazedoxifene-5-Glucuronide-d4Bazedoxifene-5-beta-glucuronide1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]Methyl]-2-(4-hydroxyphenyl)-3-Methyl-1H-indol-5-yl β-D-Glucopyranosiduronic Acidβ-D-Glucopyranosiduronic acid, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-yl
Bazedoxifene 5-Bazedoxifene GlucuronideDTXSID80432461(2S,3S,4S,5R,6S)-6-((1-(4-(2-(Azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 1-((4-(2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHOXY)PHENYL)METHYL)-2-(4-HYDROXYPHENYL)-3-METHYL-1H-INDOL-5-YL1-((4-(2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHOXY)PHENYL)METHYL)-2-(4-HYDROXYPHENYL)-3-METHYL-1H-INDOL-5-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID1-({4-[2-(Azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-yl beta-D-glucopyranosiduronic acid
データベース識別子
- CAS
328933-56-8- PubChem CID
- 9895767
- DTXSID
DTXSID80432461- UNII
- Z271JQC8WY
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 154 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 10
- 回転可能結合数
- 10
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 982
物理化学的性質
- 沸点
- 897.6 · 897.6±65.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.8 · 2.80±0.70(Predicted)
化学と産業
応用分野
使用A metabolite of Bazedoxifene (B129250).
関連反応
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化合物ノート
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