86691-97-6 (米尔霉素K,(5'S,6R,6'R,11R,13R,15S,17aR,20aS,20bS)-6'-ethyl-20b-hydroxy-5',6,8,19-tetramethyl-3',4',5',6',10,11,14,15,20a,20b-decahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17,20(6H,17aH)-dione)

CAS号:
86691-97-6
中文名称:
米尔霉素K
英文名称:
(5'S,6R,6'R,11R,13R,15S,17aR,20aS,20bS)-6'-ethyl-20b-hydroxy-5',6,8,19-tetramethyl-3',4',5',6',10,11,14,15,20a,20b-decahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17,20(6H,17aH)-dione
分子式:
C32H44O7
分子量:
540.687570571899

米尔霉素K(86691-97-6)名称与标识符

名称

中文别名:
米尔霉素K;
英文别名:
(5'S,6R,6'R,11R,13R,15S,17aR,20aS,20bS)-6'-ethyl-20b-hydroxy-5',6,8,19-tetramethyl-3',4',5',6',10,11,14,15,20a,20b-decahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17,20(6H,17aH)-dione;LogP;(5'S,6R,6'R,11R,13R,15S,17aR,20aS,20bS)-6'-ethyl-20b-hydroxy-5',6,8,19-tetramethyl-3',4',5',6',10,11,14,15,20a,20b-decahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2';(6R,25R)-28-Deoxy-25-ethyl-6,28-epoxy-5-demethoxy-5-oxomilbemycin B;(6R,25R)-28-Deoxy-6,28-epoxy-25-ethyl-5-oxo-5-demethoxymilbemycin B;5-Ketomilbemycin A4;Milbemycin K;CHEBI:223049;EHV9B6ULE9;20-OXOMILBEMYCIN A4;(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20S,24S)-6'-ethyl-24-hydroxy-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]-2,21-dione;Milbemycin B, 5-demethoxy-28-deoxy-6,28-epoxy-25-ethyl-5-oxo-, (6S,25R)-;SCHEMBL4193426;MILBEMYCIN OXIME FOR VETERINARY USE IMPURITY E [EP IMPURITY];86691-97-6;MILBEMYCIN OXIME IMPURITY E [EP IMPURITY];5-Oxo-5-deoxymilbemycin A4;5-Oxomilbemycin A4;

标识符

InChIKey:
UFQQXUKNLJUJRF-YRXAXKISSA-N
Inchi:
1S/C32H44O7/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/h7-10,15,19,21,24-27,29,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1
SMILES:
O1[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])=C([H])C([H])=C3C([H])([H])O[C@]4([H])C(C(C([H])([H])[H])=C([H])[C@@]([H])(C(=O)O1)[C@@]43O[H])=O)O2 |c:38,54,58|

米尔霉素K(86691-97-6)物化性质

实验特性

  • 折射率 : 1.569
  • 沸点 : 732.3°C at 760 mmHg
  • 闪点 : 233.9°C
  • 密度 : 1.2

计算特性

  • 精确分子量 : 540.308704
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 1
  • 同位素质量 : 540.308704
  • 重原子数量 : 39
  • 复杂度 : 1100
  • 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 : 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) : 4.4
  • 拓扑分子极性表面积 : 91.3