(1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-dione

• ChemBase编号: 184146
• 分子式: C20H29FO3
• 平均质量: 336.4408632
• 单一同位素质量: 336.21007301
• SMILES: [C@@]12(C(C3[C@](CC2=O)([C@](CC3)(O)C)C)CC[C@@H]2[C@@]1(CCC(=O)C2)C)F
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1[C@]2(F)C(=O)C[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14?,15?,17-,18-,19-,20-/m0/s1
• InChIKey: JCWFUXZGBIJXTA-FSDRTIOWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• IUPAC传统名: (1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione

登记号

• PubChem SID: 164240056
• PubChem CID: 16395897

理论计算性质

• Acid pKa: 14.538365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.990204
• LogD (pH = 7.4): 2.990204
• Log P: 2.990204
• 摩尔折射率: 88.5395 cm^3
• 极化性: 35.13505 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds