125-24-6 (氧化二**,Oxydimorphine)

CAS号:
125-24-6
中文名称:
氧化二**
英文名称:
Oxydimorphine
分子式:
C34H36N2O6
分子量:
568.659449577332
简介:
氧化二**是一种分子式为C34H36N2O6,分子量为568.65944的有机物。

氧化二**(125-24-6)名称与标识符

名称

中文别名:
氧化二**;脱氢**;硫酸**杂质B;2,2'-二**;假**;硫酸**杂质B(EP) 标准品;伪可待因;盐酸**杂质B(EP);
英文别名:
Oxydimorphine;Pseudomorphine;2,2'-Bimorphine;Morphine Sulfate Related Compound B;Pseudo Morphine (Morphine Impurity);4,5,4',5'-diepoxy-17,17'-dimethyl-[2,2']bimorphin-7-enyl-3,6,3',6'-tetraol;Dehydromorphin;Morphine Sulfate Related Compound B CII (20 mg) (Pseudomorphine);Pseudomorphin;Pseudomorphine (free base);Pseudomorpine;FOJYFDFNGPRXDR-NMGDDHEWSA-N;Morphine Sulfate Related CoMpound B CII;4,5α:4',5'α-Bisoxy-17,17'-dimethyl[2,2'-bi(7,8-didehydromorphinan)]-3,3',6α,6'α-tetrol;(2,2'-Bimorphinan)-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5alpha,6alpha)-(5'alpha,6'alpha)-;Pseudomorphine (Morphine Impurity);DTXSID50924984;Q4353536;Pseudomorphine (C34 alkaloid);PSEUDOMORPHINE [MI];7,7',8,8'-Tetradehydro-4,5?:4',5'?-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6?,6'?-tetrol (Pseudomorphine; 2,2'-Bismorphine);UNII-AEZ78QX2G7;7,7',8,8'-Tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol (Pseudomorphine, 2,2'-Bismorphine);NS00113823;Pseudo Morphine (Morphine Impurity) (1mg/ml in Acetonitrile);MORPHINE HYDROCHLORIDE IMPURITY B [EP IMPURITY];7,7',8,8'-tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol;2,2'-Dehydrobimorphine;7,7',8,8'-Tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol (Pseudomorphine; 2,2'-Bismorphine);2-(3,6-dihydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-2-yl)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol;SCHEMBL530865;125-24-6;MORPHINE SULFATE IMPURITY B [EP IMPURITY];(4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2,2'Bimorphine;AEZ78QX2G7;

标识符

InChIKey:
FOJYFDFNGPRXDR-SQILNHJXSA-N
Inchi:
1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1
SMILES:
O1C2=C(C(=CC3C[C@@H]4[C@@H]5C=C[C@@H]([C@H]1[C@]5(CCN4C)C=32)O)C1C(=C2C3=C(C=1)C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@@]43CCN1C)O2)O)O)O

氧化二**(125-24-6)物化性质

实验特性

  • LogP : 2.25240
  • PSA : 105.86000
  • 折射率 : 1.5300 (estimate)
  • 沸点 : 632.54°C (rough estimate)
  • 熔点 : >225°C (dec.)
  • 密度 : 1.1922 (rough estimate)

计算特性

  • 精确分子量 : 568.25700
  • 氢键供体数量 : 4
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 1
  • 同位素质量 : 568.25733687g/mol
  • 重原子数量 : 42
  • 复杂度 : 1140
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : 2.8
  • 拓扑分子极性表面积 : 106Ų

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