152726-68-6 (螺[2,26-二氧杂双环[23.3.1]壬-4,18,20-三烯-27,2'-[2H]吡喃]-3,9,13-三酮,22-乙基-3',4',5',6'-四氢-7,11,14,15-四羟基-6'-[(2R)-2-羟基丁基]-5',6,8,10,12,14,16,28,29-壬甲基-(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-,Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione,22-ethyl-3',4',5',6'-tetrahydro-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-,(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-)

CAS号:
152726-68-6
中文名称:
螺[2,26-二氧杂双环[23.3.1]壬-4,18,20-三烯-27,2'-[2H]吡喃]-3,9,13-三酮,22-乙基-3',4',5',6'-四氢-7,11,14,15-四羟基-6'-[(2R)-2-羟基丁基]-5',6,8,10,12,14,16,28,29-壬甲基-(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-
英文名称:
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione,22-ethyl-3',4',5',6'-tetrahydro-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-,(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-
分子式:
C46H76O11
分子量:
805.089056015015

螺[2,26-二氧杂双环[23.3.1]壬-4,18,20-三烯-27,2'-[2H]吡喃]-3,9,13-三酮,22-乙基-3',4',5',6'-四氢-7,11,14,15-四羟基-6'-[(2R)-2-羟基丁基]-5',6,8,10,12,14,16,28,29-壬甲基-(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-(152726-68-6)名称与标识符

名称

英文别名:
Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione,22-ethyl-3',4',5',6'-tetrahydro-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,8,10,12,14,16,28,29-nonamethyl-,(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-;(4S,5Z,7Z,10R,11R,12R,14S,15S,16R,18S,19R,20S,21E,25R,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-(2-hydroxybutyl)-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-tri;Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione,22-ethyl...;Spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-[2H]pyran]-3,9,13-trione,22-ethyl-3',4',5',6'-tetrahydro-7,11,14;(1R,4E,6S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione;Oligomycin A, 31-de(2-hydroxypropyl)-31-(2-hydroxybutyl)-;Oligomycin F;UNII-PPT8NM56ED;PPT8NM56ED;152726-68-6;Q27286694;

标识符

InChIKey:
BBXPKWAURBGKEO-ZKNQSSIKSA-N
Inchi:
1S/C46H76O11/c1-12-34-18-16-14-15-17-28(5)43(52)45(11,54)44(53)32(9)41(51)31(8)40(50)30(7)39(49)27(4)19-22-38(48)55-42-29(6)36(21-20-34)56-46(33(42)10)24-23-26(3)37(57-46)25-35(47)13-2/h14-16,18-19,22,26-37,39,41-43,47,49,51-52,54H,12-13,17,20-21,23-25H2,1-11H3/b15-14+,18-16+,22-19+/t26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36-,37-,39+,41+,42+,43-,45+,46-/m0/s1
SMILES:
O1[C@H]2CC[C@H](C=CC=CC[C@@H](C)[C@@H]([C@](C)(C([C@@H](C)[C@@H]([C@@H](C)C([C@@H](C)[C@@H]([C@@H](C)C=CC(=O)O[C@H]([C@@H]2C)[C@@H](C)[C@]21CC[C@H](C)[C@H](C[C@@H](CC)O)O2)O)=O)O)=O)O)O)CC |t:5,7,27|

螺[2,26-二氧杂双环[23.3.1]壬-4,18,20-三烯-27,2'-[2H]吡喃]-3,9,13-三酮,22-乙基-3',4',5',6'-四氢-7,11,14,15-四羟基-6'-[(2R)-2-羟基丁基]-5',6,8,10,12,14,16,28,29-壬甲基-(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-(152726-68-6)物化性质

实验特性

  • 折射率 : 1.541
  • 沸点 : 893.4°Cat760mmHg
  • 闪点 : 252.4°C
  • 密度 : 1.14

计算特性

  • 精确分子量 : 804.538763
  • 氢键供体数量 : 5
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 4
  • 同位素质量 : 804.538763
  • 重原子数量 : 57
  • 复杂度 : 1410
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 6
  • 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) : 7.6
  • 拓扑分子极性表面积 : 180