527-75-3 (红霉素B,Erythromycin B (~90%))

CAS号:
527-75-3
中文名称:
红霉素B
英文名称:
Erythromycin B (~90%)
分子式:
C37H67NO12
分子量:
717.927393198013

红霉素B(527-75-3)名称与标识符

名称

中文别名:
红霉素B;奎诺甲基酯 B;红霉素B EP标准品;红霉素B USP标准品;红霉素乙;去氧红霉素;红霉素杂质B;
英文别名:
Erythromycin B;12-Deoxyerythromycin;(3R,4S,6R,7R,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;SCHEMBL193989;Abbott-24091;ERYTHROMYCIN, 12-DEOXY-;BERYTHROMYCIN [INN];DTXSID501023765;Berythromycine [INN-French];ERB;BERYTHROMYCIN [WHO-DD];Erythromycin B (~90%);AN686JJ1YI;Berythromycinum;BDBM85998;Beritromicina;ERYTHROMYCIN B (150 MG);Abbot 24091;ERYTHROMYCIN B [USP-RS];IDRYSCOQVVUBIJ-PPGFLMPOSA-N;BRN 5206722;C06653;Berythromycin (USAN/INN);BERYTHROMYCIN [USAN];Q27103559;(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name);CHEBI:28196;CHEMBL3220708;D03098;527-75-3;(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;ERYTHROMYCIN, 12-DEOXY;UNII-AN686JJ1YI;Berythromycin [USAN:INN];NS00011669;Berythromycinum [INN-Latin];Berythromycin;Berythromycine;Erythromycin-B;LMPK04000012;(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione;Beritromicina [INN-Spanish];G91247;

标识符

InChIKey:
IDRYSCOQVVUBIJ-PPGFLMPOSA-N
Inchi:
1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1
SMILES:
O([C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)[C@H]1[C@@](C)(C[C@@H](C)C([C@H](C)[C@H]([C@@H](C)[C@@H](CC)OC([C@H](C)[C@H]([C@@H]1C)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)=O)O)=O)O

红霉素B(527-75-3)物化性质

实验特性

  • LogP : 2.67070
  • PSA : 173.68000
  • 折射率 : 1.526
  • 沸点 : 807.6±65.0 °C at 760 mmHg
  • 熔点 : >187oC (dec.)
  • 蒸气压 : 0.0±6.5 mmHg at 25°C
  • 闪点 : 442.2℃
  • 溶解度 : Chloroform (Slightly), Ethanol (Slightly), Ethyl Acetate (Slightly, Heated), Met
  • 密度 : 1.2±0.1 g/cm3

计算特性

  • 精确分子量 : 717.46600
  • 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 : 717.466327
  • 重原子数量 : 50
  • 复杂度 : 1130
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 9
  • 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) : 3.9
  • 拓扑分子极性表面积 : 174

红霉素B(527-75-3)相关文献

红霉素B(527-75-3)参考资料

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