179041-27-1 (巴西内酯a,Brasilinolide a)

CAS号:
179041-27-1
中文名称:
巴西内酯a
英文名称:
Brasilinolide a
分子式:
C57H98O24
分子量:
1167.37364149094

巴西内酯a(179041-27-1)名称与标识符

名称

英文别名:
Brasilinolide a;Propanedioic acid, mono(14-(6-((2,6-dideoxy-3-O-(1-oxopentyl)-.beta.-D-lyxo-hexopyranosyl)oxy)-2,4-dihydroxy-1,3,5-trimethylheptyl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo(28.3.1.0(sup 10,12))tetratriacont-17-en-5-yl) ester;3-[[(1R,17E,30R,31R,32S)-14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid;Propanedioic acid, mono(14-(6-((2,6-dideoxy-3-O-(1-oxopentyl)-beta-D-lyxo-hexopyranosyl)oxy)-2,4-dihydroxy-1,3,5-trimethylheptyl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo(28.3.1.0(sup 10,12))tetratriacont-17-en-5-yl) ester;3-[[2,4-dihydroxy-6-(5-hydroxy-6-methyl-4-pentanoyloxy-tetrahydropyran-2-yl)oxy-1,3,5-trimethyl-heptyl]-nonahydroxy-dimethyl-oxo-[?]yl]oxy-3-oxo-propanoic acid;179041-27-1;0406A;

标识符

InChIKey:
MVSIZSYJQDRVAV-FSWGJMNFSA-N
Inchi:
1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11+/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42+,43?,44?,49?,50?,51?,52?,53?,54?,55?,56-,57-/m1/s1
SMILES:
O1C2C(CCCC(CC(C[C@@H]3C[C@@H]([C@H]([C@](CC(C(C)CCC(CC(CC(CC=CC(=O)OC(C(C)C(C(C)C(C(C)C(C)OC4CC(C(C(C)O4)O)OC(CCCC)=O)O)O)C(C)C12)O)O)O)O)(O)O3)O)O)O)OC(CC(=O)O)=O)O |t:27|

巴西内酯a(179041-27-1)物化性质

计算特性

  • 精确分子量 : 1166.64480399g/mol
  • 氢键供体数量 : 13
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 17
  • 同位素质量 : 1166.64480399g/mol
  • 重原子数量 : 81
  • 复杂度 : 1940
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 22
  • 确定化学键立构中心数量 : 1
  • 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) : 2.4
  • 拓扑分子极性表面积 : 399