(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

• ChemBase编号: 306188
• 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)c(c(cc1)O)C(C)C)C)(C(=O)O)C
• Canonical SMILES: OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1C(C)C)O)C
• InChI: InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1
• InChIKey: ODFSGGBGOKCJFA-AHRSYUTCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC传统名: (1S,4aS,10aR)-7-hydroxy-8-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• 别名: 4β-Carboxy-19-nortotarol

登记号

• CAS号: 55102-39-1

理论计算性质

• Acid pKa: 4.6049786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.499118
• LogD (pH = 7.4): 2.7220292
• Log P: 5.4451995
• 摩尔折射率: 91.4249 cm^3
• 极化性: 35.60695 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: false

分子性质

理化性质

• 外观: Powder