methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

• ChemBase编号: 72789
• 分子式: C24H30O6
• 平均质量: 414.4914
• 单一同位素质量: 414.20423868
• SMILES: C1C(=O)C=C2[C@](C1)([C@]13[C@@H]([C@@H](C2)C(=O)OC)[C@H]2[C@](C[C@@H]1O3)([C@@]1(CC2)CCC(=O)O1)C)C
• Canonical SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@@H]3O2)CCC(=O)O4)C
• InChI: InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
• InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate
• IUPAC传统名: inspra
• 别名: Inspra; Epoxymexrenone; CGP30083; SC-66110; Eplerenone

登记号

• CAS号: 107724-20-9
• PubChem SID: 162037710
• PubChem CID: 443872

理论计算性质

• Acid pKa: 15.113572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3314128
• LogD (pH = 7.4): 2.3314128
• Log P: 2.3314128
• 摩尔折射率: 106.6777 cm^3
• 极化性: 42.67 Å^3
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1707

Research Area: Cardiovascular Disease
Biological Activity:
Eplerenone is an aldosterone antagonist with an IC50 of 0.36 μM. It is used as an adjunct in the management of chronic heart failure. It is similar to the diuretic spironolactone, though it may be more specific for the mineralocorticoid receptor and is specifically marketed for reducing cardiovascular risk in patients following myocardial infarction. [1] 

参考文献

• http://en.wikipedia.org/wiki/Eplerenone