(2E,4E,6E,8E)-9-[4-(acetyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate

• ChemBase编号: 171265
• 分子式: C24H34O4
• 平均质量: 386.52436
• 单一同位素质量: 386.24570957
• SMILES: C1(CC(CC(=C1/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C)C)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)OC(=O)C)\C)\C
• InChI: InChI=1S/C24H34O4/c1-17(9-8-10-18(2)13-14-27-20(4)25)11-12-23-19(3)15-22(28-21(5)26)16-24(23,6)7/h8-13,22H,14-16H2,1-7H3/b10-8+,12-11+,17-9+,18-13+
• InChIKey: UZQRWSZPFLIVIM-QJGAXEKYSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E)-9-[4-(acetyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate
• IUPAC传统名: (2E,4E,6E,8E)-9-[4-(acetyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate
• 别名: 3-(Acetyloxy)-retinol Acetate; rac all-trans 3-(Acetyloxy) Retinol Acetate 90%

登记号

• CAS号: 76686-33-4
• PubChem SID: 164227175
• PubChem CID: 21772456

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1896253
• LogD (pH = 7.4): 4.1896253
• Log P: 4.1896253
• 摩尔折射率: 117.8959 cm^3
• 极化性: 44.53173 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H953305

A metabolite of all-trans Retinoic acid.

参考文献

• Omiecinski, C., et al.: Cancer Res., 50, 4315 (1990)
• Chapman, D., et al.: Biochem. Pharmacol., 48, 1807 (1990)
• White, J., et al.: J. Biol. Chem., 271, 29922 (1990)
• Chen, H., et al.: Drug Metab. Dispos., 28, 1051 (1990)