(2S,5R,10R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid

• ChemBase编号: 205658
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC3)C[C@@H](CC4)O)C)CC2)CC[C@@H]1C(=O)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2C(=O)O)C)C
• InChI: InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12?,13-,14+,15?,16?,17-,19+,20+/m1/s1
• InChIKey: KAYYIYDHRSEWHR-SLBQALKHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,10R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14-carboxylic acid
• IUPAC传统名: (2S,5R,10R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14-carboxylic acid

登记号

• PubChem SID: 164261568
• PubChem CID: 16401422

理论计算性质

• Acid pKa: 4.807409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.885102
• LogD (pH = 7.4): 1.1111386
• Log P: 3.6573124
• 摩尔折射率: 89.3556 cm^3
• 极化性: 35.780537 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds