(2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase编号: 180677
• 分子式: C21H32O4
• 平均质量: 348.47638
• 单一同位素质量: 348.2300595
• SMILES: [C@]12(C3[C@H](C4[C@@]([C@H](OC(=O)C)CC4)(CC3)C)C[C@@H]([C@H]1CC(=O)CC2)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CCC2[C@]1(C)CCC1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CCC(=O)C2)O
• InChI: InChI=1S/C21H32O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h14-19,24H,4-11H2,1-3H3/t14-,15?,16?,17+,18-,19+,20+,21-/m0/s1
• InChIKey: HSNVQLQKVPNOCK-FAGDSKPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC传统名: (2R,7S,8S,10R,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

登记号

• PubChem SID: 164236587
• PubChem CID: 16395030

理论计算性质

• Acid pKa: 14.90691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5436182
• LogD (pH = 7.4): 2.5436182
• Log P: 2.5436182
• 摩尔折射率: 94.3471 cm^3
• 极化性: 37.958347 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds