51596-11-3 (密灭汀A4 标准品,Milbemycin A4)

CAS号:
51596-11-3
中文名称:
密灭汀A4 标准品
英文名称:
Milbemycin A4
分子式:
C32H46O7
分子量:
542.703450679779

密灭汀A4 标准品(51596-11-3)名称与标识符

名称

中文别名:
密灭汀A4;米尔A4;密灭汀A4 标准品;
英文别名:
Milbemycin B,5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-, (6R,25R)-;MILBEMECTIN A4;MILBEMYCIN A4;Antibiotic B-41A4;milbemectine a4;milbemycinb-1;Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-ethyl-, (6R,25R)-;EMAMECTIN A4;EX-A6841;51596-11-3;CHEBI:39229;CHEMBL2272397;(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one;SCHEMBL4139203;DSSTox_RID_79198;NCGC00163780-02;Q27119775;MILBEMYCIN .ALPHA.3;Milbemectin A4 10 microg/mL in Acetonitrile;DSSTox_GSID_34742;NCGC00254847-01;NCGC00163780-03;(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-ethylmilbemycin B;VOZIAWLUULBIPN-LRBNAKOISA-N;DTXSID4052760;DSSTox_CID_14742;ANTIBIOTIC B 41A4;Tox21_300945;9BSH89E55Y;(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;MILBEMYCIN A4 [MI];UNII-9BSH89E55Y;MILBEMYCIN OXIME IMPURITY A [EP IMPURITY];(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one;Milbemectin M.A4;Milbemectin (mixture);(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro(pyran-2,6'-(3,7,19)trioxatetracyclo(15.6.1.14,8.020,24)pe ntacosa(10,14,16,22)tetraen)-2'-one;MILBEMYCIN OXIME IMPURITY A (EP IMPURITY);CS-0108092;Milbectin A4;(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro(11,15-methanofuro(4,3,2-pq);(2,6)benzodioxacyclooctadecine-13,2'-pyran)-17-one;(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro(pyran-2,6'-(3,7,19)trioxatetracyclo(15.6.1.14,8.020,24)pentacosa(10,14,16,22)tetraen)-2'-one;(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one;G85634;(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-one;(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro(11,15-methanofuro(4,3,2-pq)(2,6)benzodioxacyclooctadecine-13,2'-pyran)-17-one;(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pe ntacosa[10,14,16,22]tetraen]-2'-one;HY-126906;[2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one;(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro(oxane-2,6'-tetracyclo(15.6.1.14,8.020,24)pentacosane)-10',14',16',22'-tetraen-2'-one;(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq];

标识符

InChIKey:
VOZIAWLUULBIPN-LRBNAKOISA-N
Inchi:
1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
SMILES:
O1[C@H](CC)[C@@H](C)CC[C@@]21C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@@H](C(C)=C[C@@H](C(=O)O1)[C@@]43O)O)O2 |c:15,23,t:21|

密灭汀A4 标准品(51596-11-3)物化性质

实验特性

  • LogP : 4.92430
  • PSA : 94.45000
  • 折射率 : 1.574
  • 沸点 : 732.9°Cat760mmHg
  • 熔点 : 212-215°
  • 闪点 : 233.3°C
  • 比旋光度 : D20 +106° (c = 0.25 in acetone)
  • 密度 : 1.2

计算特性

  • 精确分子量 : 542.32400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 1
  • 同位素质量 : 542.324354
  • 重原子数量 : 39
  • 复杂度 : 1060
  • 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 : 3
  • 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) : 3.6
  • 拓扑分子极性表面积 : 94.4

密灭汀A4 标准品(51596-11-3)安全信息

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