(1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 305828
• 分子式: C25H36O5
• 平均质量: 416.55034
• 单一同位素质量: 416.25627425
• SMILES: C1[C@H]([C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)CC(=C)[C@@H](CC1)C3)O)C)(C(=O)O)C)OC(=O)/C(=C\C)/C
• Canonical SMILES: C/C=C(\C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)C(=O)O)CC[C@@]13[C@@]2(O)CC[C@@H](C3)C(=C)C1)C)/C
• InChI: InChI=1S/C25H36O5/c1-6-15(2)20(26)30-19-9-10-22(4)18(23(19,5)21(27)28)8-11-24-13-16(3)17(14-24)7-12-25(22,24)29/h6,17-19,29H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17?,18-,19+,22+,23-,24+,25+/m0/s1
• InChIKey: OMEDWFNWWHKRJU-MDBFXJHYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: 3α-Angeloyloxypterokaurene L3

登记号

• CAS号: 79406-11-4

理论计算性质

• Acid pKa: 4.51283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7580047
• LogD (pH = 7.4): 1.987936
• Log P: 4.786565
• 摩尔折射率: 114.083 cm^3
• 极化性: 45.28029 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder