methyl (2R,2'S,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.01,17.02,7.011,15]octadecan]-6'-ene-9'-carboxylate

• ChemBase编号: 170503
• 分子式: C24H30O7
• 平均质量: 430.4908
• 单一同位素质量: 430.1991533
• SMILES: C1C(=O)C=C2[C@](C1)(C13[C@@H]([C@@H]([C@H]2O)C(=O)OC)[C@H]2[C@](CC1O3)([C@]1(CC2)OC(=O)CC1)C)C
• Canonical SMILES: COC(=O)[C@@H]1[C@@H](O)C2=CC(=O)CC[C@@]2(C23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)CC3O2)CCC(=O)O4)C
• InChI: InChI=1S/C24H30O7/c1-21-7-4-12(25)10-14(21)19(27)17(20(28)29-3)18-13-5-8-23(9-6-16(26)31-23)22(13,2)11-15-24(18,21)30-15/h10,13,15,17-19,27H,4-9,11H2,1-3H3/t13-,15?,17-,18+,19-,21-,22-,23+,24?/m0/s1
• InChIKey: DDHQRXOAZNEFKY-DHXLNIFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,2'S,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadecan]-6'-ene-9'-carboxylate
• IUPAC传统名: methyl (2R,2'S,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadecan]-6'-ene-9'-carboxylate
• 别名: (6β,7α,11α,17α)-9,11-Epoxy-6,17-dihydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid γ-Lactone Methyl Ester; 6β-Hydroxy Eplerenone

登记号

• CAS号: 209253-80-5
• PubChem SID: 164226413
• PubChem CID: 45039446

理论计算性质

• Acid pKa: 14.00207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2565093
• LogD (pH = 7.4): 1.2565092
• Log P: 1.2565093
• 摩尔折射率: 108.0392 cm^3
• 极化性: 43.328823 Å^3
• 极化表面积: 102.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 128-135°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H941865

A metabolite of Eplerenone, which is used alone or in combination with other medications to treat high blood pressure. Eplerenone is in a class of medications called mineralocorticoid receptor antagonists. It works by blocking the action of aldosterone, a