307974-61-4 (阿奇霉素B,Azithromycin B)

CAS号:
307974-61-4
中文名称:
阿奇霉素B
英文名称:
Azithromycin B
分子式:
C38H72N2O11
分子量:
732.98509311676

阿奇霉素B(307974-61-4)名称与标识符

名称

中文别名:
阿奇霉素B;阿奇霉素EP杂质B;阿奇霉素杂质B;3-去羟基阿奇霉素;3-去氧阿奇霉素;3-脱氧阿奇霉素;阿奇霉素杂质Ⅱ(杂质B)[阿奇霉素B](2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-13-[[2,6-双脱氧-3-C-甲基-3-O-甲基-α-L-核糖-吡喃己糖基]氧]-2-乙基-4,10-二羟基-3,5,6,8,10,12,14-七甲基-11-[[3,4,6-三脱氧-3-(二甲氨基)-β-D-木糖-吡喃己糖基]氧]-1-氧杂-6-氮杂环十五烷-15-酮;
英文别名:
(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]ox;(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;Azithromycin B;AZITHROMYCIN IMPURITY B;Azithromycin EP Impurity B;(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-(((2S,3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-4,10-dihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-;Azithromycin EP mpurity B;Azithromycin EP Impurity B/(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-4,10-dihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,;Azithromycin Impurit Ⅱ:( Impurit B)(Azithromycin B) (2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-4,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-;Q27261697;UNII-59DVP7BUWJ;307974-61-4;SCHEMBL17488345;59DVP7BUWJ;AZITHROMYCIN IMPURITY B (EP IMPURITY);3-DEOXYAZITHROMYCIN;AzithromycinB;(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-2-ethyl-4,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-1-Oxa-6-azacyclopentadecan-15-one;DTXCID30107298;AZITHROMYCIN IMPURITY B [EP IMPURITY];DTXSID30184807;

标识符

InChIKey:
JBYIGHZCRVMHAK-VINPOOLWSA-N
Inchi:
1S/C38H72N2O11/c1-15-28-22(4)30(41)25(7)40(13)19-20(2)17-37(9,45)34(51-36-31(42)27(39(11)12)16-21(3)47-36)23(5)32(24(6)35(44)49-28)50-29-18-38(10,46-14)33(43)26(8)48-29/h20-34,36,41-43,45H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,36+,37-,38-/m1/s1
SMILES:
O([C@]1([H])O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]1[C@@](C[C@H](CN([C@@H]([C@@H](O)[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@@H]1C)C)C)C)(O)C

阿奇霉素B(307974-61-4)物化性质

实验特性

  • 沸点 : 795.6±60.0 °C at 760 mmHg
  • 熔点 : NA
  • 蒸气压 : 0.0±6.3 mmHg at 25°C
  • 闪点 : 435.0±32.9 °C
  • 密度 : 1.2±0.1 g/cm3

计算特性

  • 精确分子量 : 732.51361112g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 7
  • 同位素质量 : 732.51361112g/mol
  • 重原子数量 : 51
  • 复杂度 : 1100
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 18
  • 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) : 5.2
  • 拓扑分子极性表面积 : 160Ų

阿奇霉素B(307974-61-4)安全信息

阿奇霉素B(307974-61-4)参考资料

Reaxys RN:
PubChem CID: