calcium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (3S,5R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase编号: 72872
• 分子式: C44H54CaF2N6O12S2
• 平均质量: 1001.1373664
• 单一同位素质量: 1000.28351062
• SMILES: n1c(nc(c(c1C(C)C)/C=C/[C@@H](O)C[C@H](CC(=O)[O-])O)c1ccc(cc1)F)N(S(=O)(=O)C)C.n1c(nc(c(c1C(C)C)/C=C/[C@H](O)C[C@@H](CC(=O)[O-])O)c1ccc(cc1)F)N(S(=O)(=O)C)C.[Ca+2]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.O[C@H](C[C@@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.[Ca+2]
• InChI: InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m10./s1
• InChIKey: LALFOYNTGMUKGG-URTGBYLHSA-L

名称和登记号

名称

• IUPAC标准名: calcium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (3S,5R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: calcium(2+) (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• 别名: Crestor; Rosuvastatin calcium

登记号

• CAS号: 147098-20-2
• PubChem SID: 162037793
• PubChem CID: 12136802

理论计算性质

• Acid pKa: 4.0000324
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4135099
• LogD (pH = 7.4): -1.2360909
• Log P: 1.9229605
• 摩尔折射率: 132.2754 cm^3
• 极化性: 48.024193 Å^3
• 极化表面积: 143.75 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

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 - S2169

Research Area: Cardiovascular Disease
Biological Activity:
Rosuvastatin (Crestor) is a member of the drug class of statins, used to treat high cholesterol and related conditions, and to prevent cardiovascular disease. Rosuvastatin is a competitive inhibitor of the enzyme HMG-CoA reductase, having a mechanism of action similar to that of other statins. Its approximate elimination half life is 19 hours and its time to peak plasma concentration is reached in 3–5 hours following oral administration. [1]

参考文献

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