ethyl (2E,4E,6E,8E)-9-[4-(2H3)methoxy-2,3,6-trimethylphenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate

• ChemBase编号: 168828
• 分子式: C23H30O3
• 平均质量: 354.4825
• 单一同位素质量: 354.21949482
• SMILES: c1(/C=C/C(=C/C=C/C(=C/C(=O)OCC)/C)/C)c(c(c(cc1C)OC)C)C
• Canonical SMILES: CCOC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)\C)\C
• InChI: InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
• InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2E,4E,6E,8E)-9-[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate
• IUPAC传统名: ethyl (2E,4E,6E,8E)-9-[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate
• 别名: (all-E)-9-(4-Methoxy-d3-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic Acid Ethyl Ester; Ro 10-9359-d3; Tegison-d3; Tigason-d3; Tigasone-d3; Etretinate-d3

登记号

• PubChem SID: 162262960
• PubChem CID: 71316698

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.323084
• LogD (pH = 7.4): 6.323084
• Log P: 6.323084
• 摩尔折射率: 113.6842 cm^3
• 极化性: 41.98332 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 98-99°C

安全信息

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

详细说明

Toronto Research Chemicals - E938002

Aromatic analog of Retinoic Acid. Immunomodulator. Antipsoriatic.

参考文献

• Raab, W.P., et al.: Arch. Dermatol. Res., 256, 247 (1976)
• Bard, D.R., et al.: Br. J. Cancer, 35, 110 (1976)
• Juhl, H.J., et al.: Mutat. Res., 58, 317 (1976)
• Ward, A., et al.: Drugs, 26, 9 (1983).