(1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 168344
• 分子式: C25H35FO6
• 平均质量: 450.5402032
• 单一同位素质量: 450.24176706
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)COC(OCC)C)O)C)O)F)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C
• InChI: InChI=1S/C25H35FO6/c1-5-31-15(2)32-14-21(29)24(30)11-9-18-19-7-6-16-12-17(27)8-10-22(16,3)25(19,26)20(28)13-23(18,24)4/h8,10,12,15,18-20,28,30H,5-7,9,11,13-14H2,1-4H3/t15?,18-,19-,20-,22-,23-,24-,25-/m0/s1
• InChIKey: LTRRZXWSQLKVFA-SATCZDGSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: 21-(1-Ethoxyethoxy)-isoflupredone

登记号

• PubChem SID: 162262476
• PubChem CID: 71316517

理论计算性质

• Acid pKa: 12.576757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6091895
• LogD (pH = 7.4): 2.6091866
• Log P: 2.6091895
• 摩尔折射率: 118.2164 cm^3
• 极化性: 45.9105 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichlormethane-Methanol; Methanol
• 外观: Colorless Solid

详细说明

Toronto Research Chemicals - E892010

Isoflupredone (I816600) derivative.