3-[(1E,3Z,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

• ChemBase编号: 172110
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: C1CC(=O)C(=C(C1(C)C)/C=C/C(=C\C=C\C(=C\CO)\C)/C)C
• Canonical SMILES: OC/C=C(/C=C/C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)\C
• InChI: InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7-,16-12+
• InChIKey: PLIUCYCUYQIBDZ-NXTBRRCASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1E,3Z,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
• IUPAC传统名: 3-[(1E,3Z,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
• 别名: 9-cis-4-Oxo-retinol; 9-(2,6,6-Trimethyl-3-keto-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraen-1-ol; 9-cis-4-Ketoretinol

登记号

• PubChem SID: 164228020
• PubChem CID: 29982682

理论计算性质

• Acid pKa: 16.435617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0268097
• LogD (pH = 7.4): 4.0268097
• Log P: 4.0268097
• 摩尔折射率: 98.6166 cm^3
• 极化性: 36.363087 Å^3
• 极化表面积: 37.3 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: Dichloromethane
• 外观: Yellow Semi-Solid

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - K205005

These compounds activate gene expression through binding to nuclear receptor proteins. They are useful for treating leukemia, lymphoma, squamous cell carcinoma, deep (cystic) acne, psoriasis, and photodamaged or aging skin.