27973-72-4 (D-甘露糖壬醇,2,6-脱水-3,5,7-三脱氧-1-C-[(2S)-2-羟基-2-[(2R,5R,6R)-四氢-2-甲氧基-5,6-二甲基-4-亚甲基-2H-吡喃-2-基]乙酰基]氨基]-5,5-二甲基-1,8,9-三-O-甲基-,(1S)-,D-manno-Nonitol,2,6-anhydro-3,5,7-trideoxy-1-C-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl]acetyl]amino]-5,5-dimethyl-1,8,9-tri-O-methyl-,(1S)-)

CAS号:
27973-72-4
中文名称:
D-甘露糖壬醇,2,6-脱水-3,5,7-三脱氧-1-C-[(2S)-2-羟基-2-[(2R,5R,6R)-四氢-2-甲氧基-5,6-二甲基-4-亚甲基-2H-吡喃-2-基]乙酰基]氨基]-5,5-二甲基-1,8,9-三-O-甲基-,(1S)-
英文名称:
D-manno-Nonitol,2,6-anhydro-3,5,7-trideoxy-1-C-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl]acetyl]amino]-5,5-dimethyl-1,8,9-tri-O-methyl-,(1S)-
分子式:
C25H45NO9
分子量:
503.626108884811

D-甘露糖壬醇,2,6-脱水-3,5,7-三脱氧-1-C-[(2S)-2-羟基-2-[(2R,5R,6R)-四氢-2-甲氧基-5,6-二甲基-4-亚甲基-2H-吡喃-2-基]乙酰基]氨基]-5,5-二甲基-1,8,9-三-O-甲基-,(1S)-(27973-72-4)名称与标识符

名称

英文别名:
D-manno-Nonitol,2,6-anhydro-3,5,7-trideoxy-1-C-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl]acetyl]amino]-5,5-dimethyl-1,8,9-tri-O-methyl-,(1S)-;(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;(+)-pederin;(+)-pederine;2H-Pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-;AC1NTHKQ;D-manno-Nonitol, 2,6-anhydro-3,5,7-trideoxy-1-C-(((2S)-hydroxy((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-O-methyl-, (1S)-;NSC114781;Pederin;Pederine;SureCN452974;B8F7J348GJ;CHEBI:78591;D-MANNO-NONITOL, 2,6-ANHYDRO-3,5,7-TRIDEOXY-1-C-(((2S)-2-HYDROXY-2-((2R,5R,6R)-TETRAHYDRO-2-METHOXY-5,6-DIMETHYL-4-METHYLENE-2H-PYRAN-2-YL)ACETYL)AMINO)-5,5-DIMETHYL-1,8,9-TRI-O-METHYL-, (1S)-;27973-72-4;NSC 114781;2H-Puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- dimethyl-2H-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- methoxy-5,6-dimethyl-4-methylene-, [2S-[2.alpha.[R*[R* (2S*,5S*,6S*)]],4.beta.,6.beta.(R*)]]-;PEDERIN, (+)-;Q8214251;PEDERIN [MI];SCHEMBL452974;UNII-B8F7J348GJ;2H-Pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- dimethyl-2H-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-;(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide;paederine;DTXSID90182248;NSC-114781;2H-Pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2S-(2alpha(R*(R* (2S*,5S*,6S*))),4beta,6beta(R*)))-;

标识符

InChIKey:
ZNEZZONMADKYTB-VRCUBXEUSA-N
Inchi:
1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1
SMILES:
O1[C@H]([C@@H](NC([C@H]([C@]2(CC(=C)[C@@H](C)[C@@H](C)O2)OC)O)=O)OC)C[C@H](C(C)(C)[C@H]1C[C@@H](COC)OC)O

D-甘露糖壬醇,2,6-脱水-3,5,7-三脱氧-1-C-[(2S)-2-羟基-2-[(2R,5R,6R)-四氢-2-甲氧基-5,6-二甲基-4-亚甲基-2H-吡喃-2-基]乙酰基]氨基]-5,5-二甲基-1,8,9-三-O-甲基-,(1S)-(27973-72-4)物化性质

实验特性

  • LogP : 1.76680
  • PSA : 124.94000
  • 折射率 : 1.508
  • 沸点 : 636°Cat760mmHg
  • 熔点 : 112-112.5°
  • 闪点 : 338.5°C
  • 密度 : 1.15

计算特性

  • 精确分子量 : 503.309432
  • 氢键供体数量 : 3
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 11
  • 同位素质量 : 503.309432
  • 重原子数量 : 35
  • 复杂度 : 717
  • 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 : 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) : 1
  • 拓扑分子极性表面积 : 125

D-甘露糖壬醇,2,6-脱水-3,5,7-三脱氧-1-C-[(2S)-2-羟基-2-[(2R,5R,6R)-四氢-2-甲氧基-5,6-二甲基-4-亚甲基-2H-吡喃-2-基]乙酰基]氨基]-5,5-二甲基-1,8,9-三-O-甲基-,(1S)-(27973-72-4)相关文献