(1R,4S,5R,9R,10R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 304869
• 分子式: C20H30O6
• 平均质量: 366.4486
• 单一同位素质量: 366.20423868
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)C(=O)[C@]([C@@H](CC1)C3)(CO)O)O)C)(C(=O)O)C
• Canonical SMILES: OC[C@@]1(O)[C@H]2CC[C@@]3([C@](C1=O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O
• InChI: InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24)/t12?,13-,16-,17-,18+,19-,20-/m1/s1
• InChIKey: DEXISWHCLDQHNE-CGDFIETPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,5R,9R,10R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1R,4S,5R,9R,10R,14S)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: Pterisolic acid F

登记号

• CAS号: 1401419-90-6

理论计算性质

• Acid pKa: 4.2846594
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5516097
• LogD (pH = 7.4): -1.1835927
• Log P: 1.7905256
• 摩尔折射率: 92.777 cm^3
• 极化性: 37.18 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder