5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(4-hydroxyphenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 170261
• 分子式: C33H33FN2O5
• 平均质量: 556.6239232
• 单一同位素质量: 556.23735039
• SMILES: c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)O1)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O
• Canonical SMILES: O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)O)OC(=O)C1
• InChI: InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-27-18-26(38)19-28(39)41-27/h3-15,20,26-27,37-38H,16-19H2,1-2H3,(H,35,40)/t26-,27-/m1/s1
• InChIKey: KDJMDZSAAFACAM-KAYWLYCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(4-hydroxyphenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(4-hydroxyphenyl)-2-isopropyl-4-phenylpyrrole-3-carboxamide
• 别名: 5-(4-Fluorophenyl)-N-(4-hydroxyphenyl)-2-(1-methylethyl)-4-phenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide; 4-Hydroxy Atorvastatin Lactone

登记号

• CAS号: 163217-70-7
• PubChem SID: 164226171
• PubChem CID: 9937602

理论计算性质

• Acid pKa: 9.433051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.748002
• LogD (pH = 7.4): 5.744071
• Log P: 5.7480526
• 摩尔折射率: 156.6871 cm^3
• 极化性: 61.778324 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Off-White to Tan Solid
• 熔点: 131-133°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H828963

A metabolite of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.