259823-31-9 (Hyponine D,Hyponine D)

Hyponine D(259823-31-9)名称与标识符

名称

中文别名:
Hyponine D;
英文别名:
Hyponine D;hyponin D;Q27225552;259823-31-9;AKOS040763709;HY-N3508;CS-0023677;CHEBI:132388;CHEMBL504037;(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid;((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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-18-yl) pyridine-3-carboxylate;[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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-18-yl] pyridine-3-carboxylate;(1R,3R,13R,14R,17R,18S,19R,20S,21R,22R,23S,24R,25S)-19,21,22-Tris(acetyloxy)-20-((acetyloxy)methyl)-24-(benzoyloxy)-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-18-yl pyridine-3-carboxylic acid;

标识符

InChIKey:
BDKQPFFHSCFTQW-UWRKWEHLSA-N
Inchi:
1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3/t23?,24?,32-,34-,35+,36-,37+,38-,39+,44+,45+,46-,47+/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(C1C=CC=CC=1)=O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C1C=NC=CC=1)=O)=O

Hyponine D(259823-31-9)物化性质

实验特性

  • 溶解度 : 几乎不溶 (0.012 g/L) (25 ºC),
  • 密度 : 1.43±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 930.30586275 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 15
  • 同位素质量 : 930.30586275 g/mol
  • 重原子数量 : 67
  • 复杂度 : 1960
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 不确定原子立构中心数量 : 2
  • 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) : 2.7
  • 拓扑分子极性表面积 : 266
  • 分子量 : 930.9