(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

• ChemBase编号: 304958
• 分子式: C20H26O4
• 平均质量: 330.41804
• 单一同位素质量: 330.18310931
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(C(=O)C2)cc(cc1)C(C)(C)O)C)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
• InChIKey: MXPXAZNVQUWDFH-NSISKUIASA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
• 别名: 15-Hydroxy-7-oxodehydroabietic acid

登记号

• CAS号: 95416-25-4

理论计算性质

• Acid pKa: 3.93207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7143825
• LogD (pH = 7.4): 0.092454515
• Log P: 3.2891822
• 摩尔折射率: 91.9126 cm^3
• 极化性: 35.82839 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder