(9Z)-2-hydroxy(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-2H17)octadec-9-enoic acid

• ChemBase编号: 170998
• 分子式: C18H34O3
• 平均质量: 298.46076
• 单一同位素质量: 298.25079495
• SMILES: C(CCCCCC/C=C\CCCCCCCC)(O)C(=O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/b10-9-
• InChIKey: JBSOOFITVPOOSY-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: (9Z)-2-hydroxy(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₇)octadec-9-enoic acid
• IUPAC传统名: (9Z)-2-hydroxy(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₇)octadec-9-enoic acid
• 别名: (9Z)-2-Hydroxy-9-octadecenoic Acid-d17; (Z)-2-Hydroxyoctadec-9-enoic Acid-d17; 2-Hydroxyoleic Acid; -d17 Minerva-d17l; cis-2-Hydroxy-9-octadecenoic Acid-d17; α-Hydroxyoleic Acid-d17; 2-Hydroxy Oleic Acid-d17

登记号

• PubChem SID: 164226908
• PubChem CID: 71749214

理论计算性质

• Acid pKa: 4.2864084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.675457
• LogD (pH = 7.4): 2.9398854
• Log P: 5.9127326
• 摩尔折射率: 88.8944 cm^3
• 极化性: 34.769547 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H948767

A labelled oleic acid synthetic analog that is an effective non-toxic anticancer drug with a wide spectrum against different types of cancer. An antihypertensive.

参考文献

• Llado, V. et al.: J. Cell. Molec. Med., 14, 659 (2010)
• Alemany, R. et al.: J. Lip. Res., 47, 1762 (2010)
• Martinez, J. et al.: J. Pharmacol. Exp. Therap., 315, 466 (2010)