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

• ChemBase编号: 304348
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)O)C)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
• InChIKey: ILQLITDRYFHAGM-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-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-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• 别名: 15-Hydroxydehydroabietic acid

登记号

• CAS号: 54113-95-0

理论计算性质

• Acid pKa: 4.30371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2124858
• LogD (pH = 7.4): 1.473268
• Log P: 4.4335575
• 摩尔折射率: 91.1261 cm^3
• 极化性: 35.693527 Å^3
• 极化表面积: 57.53 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