(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

• ChemBase编号: 306133
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: C1C[C@]([C@H]2[C@](C1)([C@@H]1C(=CC(=O)CC1)CC2)C)(C(=O)O)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
• InChI: InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14+,16+,17+/m0/s1
• InChIKey: DXXGHDAWCPTRPU-XOSAIJSUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• 别名: 13-Oxopodocarp-8(14)-en-18-oic acid

登记号

• CAS号: 63976-69-2

理论计算性质

• Acid pKa: 4.6036525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5728204
• LogD (pH = 7.4): 0.79669684
• Log P: 3.520065
• 摩尔折射率: 77.2841 cm^3
• 极化性: 30.198856 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder