163217-70-7 (对-羟基阿托伐他汀内酯,4-Hydroxy Atorvastatin Lactone)

CAS号:
163217-70-7
中文名称:
对-羟基阿托伐他汀内酯
英文名称:
4-Hydroxy Atorvastatin Lactone
分子式:
C33H33FN2O5
分子量:
556.623932600021

对-羟基阿托伐他汀内酯(163217-70-7)名称与标识符

名称

中文别名:
P-羟基阿伐他汀内酯;4-羟基阿托伐他汀内酯;6Β-羟基炔诺孕酮;P- 羟基阿托伐他汀内酯标准品;对-羟基阿托伐他汀内酯;4羟基阿伐他汀内酯;阿托伐他汀4-羟基内酯;
英文别名:
1H-Pyrrole-3-carboxamide,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]-;P-HYDROXY ATORVASTATIN LACTONE;4-Hydroxy Atorvastatin Lactone;5-(4-Fluorophenyl)-1-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)-ethyl)-N-(4-hydroxyphenyl)-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(4-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide;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;UNII-1316I46GEX;Atorvastatin 4-Hydroxy Lactone;4-Hydroxy Atorvastatin Lactone (EP);5-(4-Fluorophenyl)-1-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)-ethyl)-N-(4-hydroxyp;5-(4-fluorophenyl)-1-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-N-(4-hydroxyphenyl)-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxaMide;CS-0107798;163217-70-7;SCHEMBL5605468;HY-126852;AKOS015914523;PD064067;1H-Pyrrole-3-carboxamide, 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]-;265989-49-9;P-HYDROXYATORVASTATIN LACTONE;(2R-trans)-5-(4-fluorophenyl)-2-(1-methylethyl)-N-(4-hydroxyphenyl)-4-phenyl-1-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)-ethyl]-1H-pyrrole-3-carboxamide;1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-N-(4-hydroxyphenyl)-2-(1-methylethyl)-4-phenyl-1-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-, (2R-trans)-;1316I46GEX;(2R-Trans)-5-(4-fluorophenyl)-2-(1-methylethyl)-N-(4-hydroxyphenyl)-4-phenyl-1-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)-ethyl)-1H-pyrrole-3-carboxamide;para-Hydroxyatorvastatin lactone;DTXSID90167535;J-010020;CHEBI:183961;1H-Pyrrole-3-carboxamide, 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)-;KDJMDZSAAFACAM-KAYWLYCHSA-N;para-Hydroxy Atorvastatin Lactone;Q27251456;5-(4-luorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(4-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide;DTXCID7090026;

标识符

InChIKey:
KDJMDZSAAFACAM-KAYWLYCHSA-N
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
SMILES:
FC1C=CC(=CC=1)C1=C(C2C=CC=CC=2)C(C(NC2C=CC(=CC=2)O)=O)=C(C(C)C)N1CC[C@@H]1C[C@H](CC(=O)O1)O

对-羟基阿托伐他汀内酯(163217-70-7)物化性质

实验特性

  • LogP : 6.57210
  • PSA : 100.79000
  • 熔点 : 103-106°C

计算特性

  • 精确分子量 : 556.23700
  • 氢键供体数量 : 3
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 8
  • 同位素质量 : 556.23735032g/mol
  • 重原子数量 : 41
  • 复杂度 : 866
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 5.4
  • 拓扑分子极性表面积 : 101Ų

对-羟基阿托伐他汀内酯(163217-70-7)安全信息

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