(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

• ChemBase编号: 177456
• 分子式: C22H32O2
• 平均质量: 328.48828
• 单一同位素质量: 328.24023026
• SMILES: C1(CCCC(=C1/C=C/C(=C\C=C\C(=C\COC(=O)C)\C)/C)C)(C)C
• Canonical SMILES: CC(=O)OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
• InChI: InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+
• InChIKey: QGNJRVVDBSJHIZ-AQDFTDIISA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
• IUPAC传统名: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
• 别名: 9-cis-Retinyl Acetate; 9-cis-Vitamin A Acetate; 9-cis-Vitamin A1 Acetate; 9-cis-Retinol Acetate

登记号

• CAS号: 29584-22-3
• PubChem SID: 164233366
• PubChem CID: 10245972

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1352186
• LogD (pH = 7.4): 5.1352186
• Log P: 5.1352186
• 摩尔折射率: 107.0749 cm^3
• 极化性: 40.131332 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Hexane
• 外观: Light Yellow Syrup

安全信息

• 保存条件: Amber Vial, -86?C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - R252100

Retinal derivative for treatment of visual disorders. Vitamin A derivative.

参考文献

• Ruiz, A., et al.: J. Biol. Chem., 274, 3834 (1999)
• van Hooser, J., et al.: J. Biol. Chem., 277, 19173 (1999)
• Haeseleer, F., et al.: J. Biol. Chem., 277, 45537 (2002).