26116-56-3 (红霉素胺,Erythromycylamine)

CAS号:
26116-56-3
中文名称:
红霉素胺
英文名称:
Erythromycylamine
分子式:
C37H70N2O12
分子量:
734.957912921906

红霉素胺(26116-56-3)名称与标识符

名称

中文别名:
(9S)-9-氨基-9-脱氧乙琥红霉素;(9S)-红霉胺;1,4-氧硫杂环己烷亚磺酰亚胺;红霉素;红霉素胺;
英文别名:
Erythromycin,9-amino-9-deoxo-, (9S)-;Erythromycylamine;(9S)-erythromycylamine;(9S)-erythromycylamine A;9-((2S)-3-Hydroxy-2-phosphonylmethoxypropyl)-6-oxopurine;9-(S)-(3-hydroxy-2-phosphonylmethoxypropyl)hypoxanthine;9(S)-Erythromycylamine;9-(S)-erythromycylamine A;9-[(2S)-3-Hydroxy-2-phosphonylmethoxypropyl]-6-oxopurine;AC1L9PY9;Phosphonic acid, ((2-(1,6-dihydro-6-oxo-9H-purin-9-yl)-1-(hyd;Phosphonic acid, [[2-(1,6-dihydro-6-oxo-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl]-, (S)-;(9S)-9-Amino-9-deoxoerythromycin;9-Epierythromycylamine;Epierythromycyl-A-amine;(9S)-erythromycyclamine;YX9KV1OMA4;9-Amino-9-deoxoerythromycin;9-Amino-9-deoxo-erythromycin, stereoisomer;Erythromycin, 9-amino-9-deoxo-, (9S)- (9CI);Erythromycin, 9-amino-9-deoxo-, stereoisomer;AC-28327;DTXSID00180750;CS-15835;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one;LY-24410;(9S)-9-Deoxy-9-aminoerythromycin A;D95598;SCHEMBL13681694;AKOS037651084;HY-W055872;UNII-YX9KV1OMA4;MFCD00872156;RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY;EC 406-790-7;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred name);BRN 4241492;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;Q27144058;CHEBI:73708;ERN;CHEMBL290242;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE;J-016261;LY-024410;26116-56-3;CS-0047729;(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY;}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE;EX-A5468;(9S)-9-amino-9-deoxyerythromycin;Erythromycin, 9-amino-9-deoxo-, (9S)-;BDBM50417963;BRL-42852ER;XCLJRCAJSCMIND-JCTYMORFSA-N;

标识符

MDL:
MFCD00872156
InChIKey:
XCLJRCAJSCMIND-JCTYMORFSA-N
Inchi:
1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,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@@H](C)[C@@H]([C@@H](C)C(=O)O[C@H](CC)[C@](C)([C@@H]([C@@H](C)[C@H]([C@H](C)C[C@@]1(C)O)N)O)O)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC
BRN:
4241492

红霉素胺(26116-56-3)物化性质

实验特性

  • LogP : 2.24410
  • PSA : 202.86000
  • 熔点 : 123-127°C

计算特性

  • 精确分子量 : 734.49300
  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 7
  • 同位素质量 : 734.49287567g/mol
  • 重原子数量 : 51
  • 复杂度 : 1140
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 19
  • 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) : 3.5
  • 拓扑分子极性表面积 : 203

红霉素胺(26116-56-3)安全信息

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