(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

• ChemBase编号: 304396
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: C1C[C@]([C@H]2[C@](C1)([C@@H]1C(=CC2)C=C([C@H](C1)OC(=O)C)C(C)C)C)(C(=O)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C
• InChI: InChI=1S/C22H32O4/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)17(15)12-18(16)26-14(3)23/h7,11,13,17-19H,6,8-10,12H2,1-5H3,(H,24,25)/t17-,18-,19+,21+,22+/m0/s1
• InChIKey: FSSCSAJMAPLBRB-JIWOIOHBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
• 别名: NPD; 12-Acetoxyabietic acid

登记号

• CAS号: 83905-81-1

理论计算性质

• Acid pKa: 4.2347364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8770123
• LogD (pH = 7.4): 1.1533563
• Log P: 4.1628795
• 摩尔折射率: 101.8812 cm^3
• 极化性: 39.855774 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder