88497-93-2 (2H-1,6:2,6-二环氧苯并[7,8]oxireno[5,6]azuleno[8,1-bc]oxacycloctridecin-7,16,16a,17-tetrol,二十烷氢-17a-(羟甲基)-4,14,15-三甲基-2-(1-甲基乙烯基)-,7-乙酸酯16苯甲酸酯,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)-(9CI),2H-1,6:2,6-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-7,16,16a,17-tetrol,eicosahydro-17a-(hydroxymethyl)-4,14,15-trimethyl-2-(1-methylethenyl)-,7-acetate 16-benzoate,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)- (9CI))

CAS号:
88497-93-2
中文名称:
2H-1,6:2,6-二环氧苯并[7,8]oxireno[5,6]azuleno[8,1-bc]oxacycloctridecin-7,16,16a,17-tetrol,二十烷氢-17a-(羟甲基)-4,14,15-三甲基-2-(1-甲基乙烯基)-,7-乙酸酯16苯甲酸酯,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)-(9CI)
英文名称:
2H-1,6:2,6-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-7,16,16a,17-tetrol,eicosahydro-17a-(hydroxymethyl)-4,14,15-trimethyl-2-(1-methylethenyl)-,7-acetate 16-benzoate,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)- (9CI)
分子式:
C39H52O11
分子量:
696.823593139648

2H-1,6:2,6-二环氧苯并[7,8]oxireno[5,6]azuleno[8,1-bc]oxacycloctridecin-7,16,16a,17-tetrol,二十烷氢-17a-(羟甲基)-4,14,15-三甲基-2-(1-甲基乙烯基)-,7-乙酸酯16苯甲酸酯,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)-(9CI)(88497-93-2)名称与标识符

名称

英文别名:
2H-1,6:2,6-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-7,16,16a,17-tetrol,eicosahydro-17a-(hydroxymethyl)-4,14,15-trimethyl-2-(1-methylethenyl)-,7-acetate 16-benzoate,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)- (9CI);2H-1,6:2,6-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-7,16,16a,17-tetrol,eicosahydro-17a-(hydroxymethyl)-4,1;2H-1,6:2,6-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-7,16,16a,17-tetrol,eicosahydro-17a-(hydroxymethyl)-4,14,15-trimethyl-2-(1-methylethenyl)-,7-acetate 16-benzoate,(1R,2R,4R,4aR,6S,;3-(Acetyloxy)-12a,13-dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(prop-1-en-2-yl)icosahydro-3H-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-yl benzoate;DTXSID301008193;Dircin;88497-93-2;

标识符

InChIKey:
LTALCNDICADNAE-FNKDSVEVSA-N
Inchi:
1S/C39H52O11/c1-20(2)35-18-22(4)38-28-31(35)48-39(49-35,50-38)26(45-24(6)41)17-13-8-7-10-14-21(3)27-23(5)30(46-33(42)25-15-11-9-12-16-25)37(44,29(27)38)34(43)36(19-40)32(28)47-36/h9,11-12,15-16,21-23,26-32,34,40,43-44H,1,7-8,10,13-14,17-19H2,2-6H3/t21-,22+,23-,26+,27-,28+,29+,30-,31+,32-,34+,35+,36-,37+,38+,39+/m0/s1
SMILES:
O1[C@]2(CO)[C@H]([C@@]3([C@H]([C@@H](C)[C@@H]4[C@@H](C)CCCCCC[C@H]([C@]56O[C@@]7(C(=C)C)C[C@@H](C)[C@]([C@@H]34)([C@H]([C@H]7O5)[C@H]12)O6)OC(C)=O)OC(C1C=CC=CC=1)=O)O)O

2H-1,6:2,6-二环氧苯并[7,8]oxireno[5,6]azuleno[8,1-bc]oxacycloctridecin-7,16,16a,17-tetrol,二十烷氢-17a-(羟甲基)-4,14,15-三甲基-2-(1-甲基乙烯基)-,7-乙酸酯16苯甲酸酯,(1R,2R,4R,4aR,6S,7R,14R,14aS,15S,16S,16aS,16bR,17S,17aR,18aS,18bS)-(9CI)(88497-93-2)物化性质

计算特性

  • 精确分子量 : 696.35096247g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 7
  • 同位素质量 : 696.35096247g/mol
  • 重原子数量 : 50
  • 复杂度 : 1400
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 16
  • 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) : 5.6
  • 拓扑分子极性表面积 : 154Ų