(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({7-[(2H5)phenylcarbamoyl]heptanamido}oxy)oxane-2-carboxylic acid

• ChemBase编号: 177899
• 分子式: C20H28N2O9
• 平均质量: 440.44432
• 单一同位素质量: 440.17948049
• SMILES: O([C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O)NC(=O)CCCCCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(NO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCCCCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H28N2O9/c23-13(21-12-8-4-3-5-9-12)10-6-1-2-7-11-14(24)22-31-20-17(27)15(25)16(26)18(30-20)19(28)29/h3-5,8-9,15-18,20,25-27H,1-2,6-7,10-11H2,(H,21,23)(H,22,24)(H,28,29)/t15-,16-,17+,18-,20-/m0/s1
• InChIKey: AGXZHORDQQELAH-JNIAIEOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({7-[(^2H₅)phenylcarbamoyl]heptanamido}oxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({7-[(^2H₅)phenylcarbamoyl]heptanamido}oxy)oxane-2-carboxylic acid
• 别名: Vorinostat-d5 glucuronide; Suberoylanilide-d5 Hydroxamic Acid β-D-Glucuronide; 1-O-[[1,8-Dioxo-8-(phenyl-d5-amino)octyl]amino]-β-D-glucopyranuronic Acid

登记号

• PubChem SID: 164233809
• PubChem CID: 71752251

理论计算性质

• Acid pKa: 3.281102
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -1.9125556
• LogD (pH = 7.4): -3.1437109
• Log P: 0.28824237
• 摩尔折射率: 105.8169 cm^3
• 极化性: 41.80224 Å^3
• 极化表面积: 174.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 170-174°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - S688712

The labelled metabolite (MI) of Suberoylanilide Hydroxamic Acid.

参考文献

• Sun, W.S., et al.: J. Med. Chem., 46, 5619 (2003)