(2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

• ChemBase编号: 172975
• 分子式: C27H35NO2
• 平均质量: 405.5723
• 单一同位素质量: 405.26677937
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)Nc1ccc(cc1)OC)/C)/C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C27H35NO2/c1-20(12-17-25-22(3)11-8-18-27(25,4)5)9-7-10-21(2)19-26(29)28-23-13-15-24(30-6)16-14-23/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,28,29)/b10-7+,17-12+,20-9+,21-19+
• InChIKey: DBQHWMPFMCOGIW-ABRSJASVSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• IUPAC传统名: (2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• 别名: N-(4-Methoxyphenyl)-all-trans-retinamide; N-(4-Methoxyphenyl)retinamide; N-(p-Methoxyphenyl)retinamide; N-4-Methoxyphenylretinamide

登记号

• CAS号: 79965-10-9
• PubChem SID: 164228885
• PubChem CID: 6385696

理论计算性质

• Acid pKa: 15.236138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.2909985
• LogD (pH = 7.4): 6.2909985
• Log P: 6.2909985
• 摩尔折射率: 132.5313 cm^3
• 极化性: 49.002594 Å^3
• 极化表面积: 38.33 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: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 157-161°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Light Sensitive - Protect from Light Exposure

详细说明

Toronto Research Chemicals - M262660

An effective agent for the chemoprevention and growth modulation of oncogene-induced prostate cancer in the mouse prostate reconstitution model system and may be effective for the chemoprevention of human prostate cancer.

参考文献

• Marth, C., et al.:J. Nat. Cancer Inst., 75, 871 (1985)
• Delia, D., et al.: Cancer Res., 53, 6036 (1985)
• Costa., A., et al.: Cancer Res., 54, Suppl., 2032s (1985)
• Decensi., A., et al.: Eur. J. Cancer Prev., 3, 377 (1994)