58690-20-3 ((4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-五羟基-7,9,17-三氧基-4b,5,6,7,9,11,11a,13,14,15,15a,17-十二氢-4,6-环氧二苯并[g,i]吡喃[3,2-b][1,5]二氧酰基十一碳烯-13,14,15-三(3,4,5-三羟基苯甲酸酯),(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-pentahydroxy-7,9,17-trioxo-4b,5,6,7,9,11,11a,13,14,15,15a,17-dodecahydro-4,6-epoxydibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate))

CAS号:
58690-20-3
中文名称:
(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-五羟基-7,9,17-三氧基-4b,5,6,7,9,11,11a,13,14,15,15a,17-十二氢-4,6-环氧二苯并[g,i]吡喃[3,2-b][1,5]二氧酰基十一碳烯-13,14,15-三(3,4,5-三羟基苯甲酸酯)
英文名称:
(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-pentahydroxy-7,9,17-trioxo-4b,5,6,7,9,11,11a,13,14,15,15a,17-dodecahydro-4,6-epoxydibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)
分子式:
C41H30O27
分子量:
954.660714626312

(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-五羟基-7,9,17-三氧基-4b,5,6,7,9,11,11a,13,14,15,15a,17-十二氢-4,6-环氧二苯并[g,i]吡喃[3,2-b][1,5]二氧酰基十一碳烯-13,14,15-三(3,4,5-三羟基苯甲酸酯)(58690-20-3)名称与标识符

名称

英文别名:
(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-pentahydroxy-7,9,17-trioxo-4b,5,6,7,9,11,11a,13,14,15,15a,17-dodecahydro-4,6-epoxydibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate);(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-pentahydroxy-7,9,17-trioxo-4b,5,6,7,9,11,11a,13,14,15,15a,17-dodecahydro-4,6-epoxydibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-tr;Trapain;Q27107017;Isoterchebin;C10232;[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate;DTXSID501099158;CHEBI:6065;beta-D-Glucopyranose, cyclic 4-->7:6-->5-[(2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate);58690-20-3;[pentahydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxybenzoate;beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate);.beta.-D-Glucopyranose, cyclic 4.fwdarw.7:6.fwdarw.5-[(2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate);

标识符

InChIKey:
QFJVFTCFAZSXCY-QTXLKUQUSA-N
Inchi:
1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32?,33?,39?,41-/m1/s1
SMILES:
O1C2C(=C(C=C3C(=O)O[C@@H]4[C@@H](COC(C5=CC([C@@]1(C(C5C=23)(O)O)O)=O)=O)OC(C(C4OC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O)O)O

(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-五羟基-7,9,17-三氧基-4b,5,6,7,9,11,11a,13,14,15,15a,17-十二氢-4,6-环氧二苯并[g,i]吡喃[3,2-b][1,5]二氧酰基十一碳烯-13,14,15-三(3,4,5-三羟基苯甲酸酯)(58690-20-3)物化性质

实验特性

  • 折射率 : 1.899
  • 沸点 : 1440.5°C at 760 mmHg
  • 闪点 : 433.4°C
  • 密度 : 2.16

计算特性

  • 精确分子量 : 954.097446
  • 氢键供体数量 : 14
  • 氢键受体数量 : 27
  • 可旋转化学键数量 : 9
  • 同位素质量 : 954.097446
  • 重原子数量 : 68
  • 复杂度 : 1990
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 4
  • 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) : -0.3
  • 拓扑分子极性表面积 : 450

(4bS,6S,11aR,13S,14R,15S,15aR)-2,3,5,5,6-五羟基-7,9,17-三氧基-4b,5,6,7,9,11,11a,13,14,15,15a,17-十二氢-4,6-环氧二苯并[g,i]吡喃[3,2-b][1,5]二氧酰基十一碳烯-13,14,15-三(3,4,5-三羟基苯甲酸酯)(58690-20-3)相关文献