187166-40-1 (乙基多杀菌素,Spinetoram-J)

CAS号:
187166-40-1
中文名称:
乙基多杀菌素
英文名称:
Spinetoram-J
分子式:
C42H69NO10
分子量:
747.997974157333

乙基多杀菌素(187166-40-1)名称与标识符

名称

中文别名:
乙基多杀菌素;乙基多杀菌素(Spinetoram) 标准品;乙基多杀菌素-J;新颖绿色杀虫剂;乙基多杀菌素溶液, 100PPM;ΜL于乙腈;新颖绿色杀虫剂/乙基多杀菌素;SPINETORAM, 10ΜG /ΜL于乙腈;
英文别名:
Spinetoram;Spinetoram (major component);3'-Ethoxy-5,6-dihydrospinosyn J;Spinetoram (major component) [iso];spinosyn J, 3'-Ethoxy-5,6-dihydro-;SPINETORAM, 10ΜG;μL in acetonitrile;GOENIMGKWNZVDA-RWGFPKGXSA-N;935545-74-7;1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-.alpha.-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-;2HRU6LA8S5;UNII-2HRU6LA8S5;(1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione;C42H69NO10;Spinetoram J;Spinetoram; DE 175J; Spinetoram J;Spinetoram 10 microg/mL in Acetonitrile;DTXSID3052854;Spinetoram-J;1ST20631;SpinetoramJ;187166-40-1;Q27254760;XDE-175-J;SCHEMBL678137;Spinetoram, 10 μg /μL in acetonitrile;1H-as-Indaceno(3,2-d)oxacyclododecin-7,15-dione, 2-((6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-13-(((2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-;1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-;(1S,2R,5R,7R,9R,10S,14R,15S,19S)-15-((2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl)oxy-7-((2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-14-methyl-20-oxatetracyclo(10.10.0.02,10.05,9)docos-11-ene-13,21-dione;803-245-9;DTXCID2032055;

标识符

InChIKey:
GOENIMGKWNZVDA-RWGFPKGXSA-N
Inchi:
1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
SMILES:
O([C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC)OCC)OC)[C@@H]1C[C@H]2CC[C@H]3[C@@H]4CC(=O)O[C@@H](CC)CCC[C@@H]([C@@H](C)C(C4=C[C@H]3[C@@H]2C1)=O)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C

乙基多杀菌素(187166-40-1)物化性质

计算特性

  • 精确分子量 : 747.49214740g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 10
  • 同位素质量 : 747.49214740g/mol
  • 重原子数量 : 53
  • 复杂度 : 1260
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 17
  • 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) : 5.9
  • 拓扑分子极性表面积 : 111Ų

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