(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 305113
• 分子式: C32H52O3
• 平均质量: 484.75348
• 单一同位素质量: 484.39164552
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC(C(=C)C)O)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2C(=C)CCC(C(=C)C)O)C)C
• InChI: InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24-,25?,26+,27-,28+,30+,31-,32-/m1/s1
• InChIKey: JQZGFSMFYISVKP-MSFIPKIASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• 别名: 3-Acetoxy-24-hydroxydammara-20,25-diene

登记号

• CAS号: 143519-04-4

理论计算性质

• Acid pKa: 18.098928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.076512
• LogD (pH = 7.4): 7.076512
• Log P: 7.076512
• 摩尔折射率: 143.3333 cm^3
• 极化性: 57.673347 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder