(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

• ChemBase编号: 171966
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: C1(=C(C(=O)CCC1(C)C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
• Canonical SMILES: C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)C(=O)CCC1(C)C
• InChI: InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+
• InChIKey: GGCUJPCCTQNTJF-NAXRMXIQSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
• IUPAC传统名: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
• 别名: (2E,4E,6Z,8E)-4-Keto-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic Acid; 4-Keto-9-cis-tretinoin; 4-Oxo-9-cis-Retinoic Acid; 4-Keto 9-cis Retinoic Acid

登记号

• CAS号: 150737-18-1
• PubChem SID: 164227876
• PubChem CID: 9972939

理论计算性质

• Acid pKa: 4.996648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7256129
• LogD (pH = 7.4): 1.9733462
• Log P: 4.3470845
• 摩尔折射率: 98.484 cm^3
• 极化性: 36.218983 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol
• 外观: Yellow Solid
• 熔点: 158-160°C

安全信息

• 保存条件: Amber Vial, -86°C Freezer, Under Inert Atmosphere
• 保存注意事项: Light and Temperature Sensitive

详细说明

Toronto Research Chemicals - K204960

A metabolite of Retinoic acid.

参考文献

• Hoyos, B., et al.: J. Exp. Med.,192, 835 ( 2000), Braungart, E., et al.: J. Invest. Dermatol.,116, 778 (2001)
• Fray, M., et al.: J. Med. Chem., 46, 3514 (2001)
• Ha, M., et al.: Exp. Dermatol., et al.: 13, 543 (2001)