(2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),6'-diene-9'-carboxylic acid

• ChemBase编号: 163633
• 分子式: C23H28O5
• 平均质量: 384.46542
• 单一同位素质量: 384.193674
• SMILES: C1CC(=O)C=C2[C@]1(C1=CC[C@]3([C@H]([C@@H]1C(C2)C(=O)O)CC[C@@]13OC(=O)CC1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC([C@@H]1C2=CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C(=O)O)C
• InChI: InChI=1S/C23H28O5/c1-21-7-3-14(24)11-13(21)12-15(20(26)27)19-16(21)4-8-22(2)17(19)5-9-23(22)10-6-18(25)28-23/h4,11,15,17,19H,3,5-10,12H2,1-2H3,(H,26,27)/t15?,17-,19+,21-,22-,23+/m0/s1
• InChIKey: PORDWKGOVBSUDI-KEQYVETGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carboxylic acid
• IUPAC传统名: (2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carboxylic acid
• 别名: 17α-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic Acid γ-Lactone; 7-Carboxy-9(11)Δ-canrenone

登记号

• PubChem SID: 162257768
• PubChem CID: 71314507

理论计算性质

• Acid pKa: 4.366774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6121644
• LogD (pH = 7.4): -0.13890582
• Log P: 2.7744853
• 摩尔折射率: 103.4561 cm^3
• 极化性: 40.34051 Å^3
• 极化表面积: 80.67 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

• 溶解度: Dichloromethane; Methanol; Tetrahydrofuran
• 外观: Orange Solid

详细说明

Toronto Research Chemicals - C177830

Intermediate in the preparation of Eplerenone and its derivatives.