(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl benzoate

• ChemBase编号: 181930
• 分子式: C26H36O3
• 平均质量: 396.56224
• 单一同位素质量: 396.26644501
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1OC(=O)c1ccccc1)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: DIYGODQITXZLQE-LNSPLOPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate
• IUPAC传统名: (2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate

登记号

• PubChem SID: 164237840
• PubChem CID: 16395322

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6990566
• LogD (pH = 7.4): 5.6990566
• Log P: 5.6990566
• 摩尔折射率: 114.4532 cm^3
• 极化性: 45.604618 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds