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

• ChemBase编号: 181603
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: [C@@]12(C([C@](C(=O)O)(CCC2)C)CCc2c1ccc(c2)C(C)C)C
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1
• InChIKey: NFWKVWVWBFBAOV-IPNZSQQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

登记号

• PubChem SID: 164237513
• PubChem CID: 5316430

理论计算性质

• Acid pKa: 4.5457826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7499404
• LogD (pH = 7.4): 2.9771657
• Log P: 5.7487645
• 摩尔折射率: 89.444 cm^3
• 极化性: 35.01113 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds