(1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carboxylic acid

• ChemBase编号: 185434
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: [C@@]12(C([C@](C(=O)O)(CCC2)C)CCC2=CC(=CCC12)C(C)C)C
• Canonical SMILES: CC(C1=CCC2C(=C1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O)C
• InChI: InChI=1S/C20H30O2/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/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16?,17?,19-,20-/m1/s1
• InChIKey: RWWVEQKPFPXLGL-OTGCGEFBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1R,4aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

登记号

• PubChem SID: 164241344
• PubChem CID: 16396286

理论计算性质

• Acid pKa: 4.589961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9931822
• LogD (pH = 7.4): 2.217692
• Log P: 4.952565
• 摩尔折射率: 91.2142 cm^3
• 极化性: 35.413227 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: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds