226975-99-1 (Hyponine E,HYPONINE E)

Hyponine E(226975-99-1)名称与标识符

名称

中文别名:
Hyponine E;
英文别名:
Hyponine E;(-)-Hyponine E;CID 131851460;3-Pyridinecarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,20S,21S,22R)-13,14,21-tris(acetyloxy)-12-[(acetyloxy)methyl]-10-[(2-furanylcarbonyl)oxy]-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadec...;226975-99-1;FT-0775550;DTXSID101318483;7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine;Q27225553;DA-54196;[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate;BJA97599;(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(furan-3-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylic acid;(1S,3R,13R,14R,17R,18S,19S,20S,21S,22S,23R,24S,25S)-18,19,21-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(furan-3-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylic acid;CHEBI:132389;HY-N3509;AKOS040763708;((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-22-yl) pyridine-3-carboxylate;CS-0023678;CHEMBL501685;hyponin E;

标识符

InChIKey:
PMRSIAJYXABCTQ-LCKORUMXSA-N
Inchi:
1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37-,42+,43+,44-,45+/m1/s1
SMILES:
O1[C@@]2(C)COC(C3=CC=CN=C3C(C)C(C)C(=O)O[C@H]3[C@@H]([C@H]([C@@]4(COC(C)=O)[C@@H]([C@@H]([C@@H]2[C@H]([C@@]14[C@@]3(C)O)OC(C1=CC=CO1)=O)OC(C1C=NC=CC=1)=O)OC(C)=O)OC(C)=O)OC(C)=O)=O

Hyponine E(226975-99-1)物化性质

实验特性

  • 沸点 : 913.2±65.0 °C(Predicted)
  • 溶解度 : 几乎不溶 (0.029 g/L) (25 ºC),
  • 酸度系数(pKa) : 11.50±0.70(Predicted)
  • 密度 : 1.45±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 920.28512731g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 15
  • 同位素质量 : 920.28512731g/mol
  • 重原子数量 : 66
  • 复杂度 : 1950
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 13
  • 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) : 2.1
  • 拓扑分子极性表面积 : 279

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