63166-73-4 (叶黄素-,Phyllanthoside -)

CAS号:
63166-73-4
中文名称:
叶黄素-
英文名称:
Phyllanthoside -
分子式:
C40H52O17
分子量:
804.830694198608

叶黄素-(63166-73-4)名称与标识符

名称

英文别名:
Phyllanthoside;(+-)-2-Butylhydrogenphtalat;(+-)-phthalic acid mono-sec-butyl ester;(+-)-Phthalsaeure-mono-sec-butylester;(+)-phyllanthoside;MONOSEC-BUTYLPHTHALATE;Phthalsaeure-mono-sec-butylester;phyllantoside;Phyllanthoside -;5LV0N6K0CA;beta-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran)-2',2''-(2H)pyran-6'-carboxylate), (2'S-(2'-alpha(4''R*(E),5''S*),3'-beta, 3'a-alpha,6'-alpha,7'a-alpha))-;.BETA.-D-GLUCOPYRANOSE, 2-O-(3-O-ACETYL-6-DEOXY-.BETA.-D-GLUCOPYRANOSYL)-6-DEOXY-, 3-ACETATE 1-((2R,2'S,3'AS,4''S,5''R,6'S,7'AR)-DECAHYDRO-5''-METHYL-4''-(((2E)-1-OXO-3-PHENYL-2-PROPEN-1-YL)OXY)DISPIRO(OXIRANE-2,3'(2'H)-BENZOFURAN-2',2''-(2H)PYRAN)-6'-CARBOXYLATE);NSC-328426;63166-73-4;CCRIS 670;NSC 328426;DTXSID601031618;beta-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-;UNII-5LV0N6K0CA;Phylanthoside;SMR001566863;CHEMBL1722641;Phyllanthoside - Phyllanthus acuminatus;.beta.-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-.beta.-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2- propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''- (2H)pyran)-6'-carboxylate) (2'S-(2'.alpha.(4''R*(E),5''S*) 3'.beta.,3'a.alpha.,6'.alpha.,7'a.alpha.))-;.beta.-D-Glucopyranose, 3-acetate 1-[decahydro-5''-methyl-4''-[(1-oxo-3-phenyl-2- propenyl)oxy]dispiro[oxirane-2,3'(2'H)-benzofuran-2',2''- [2H]pyran]-6'-carboxylate] [2'S-[2'.alpha.[4''R*(E),5''S*] 3'.beta.,3'a.alpha.,6'.alpha.,7'a.alpha.]]-;BDBM93503;NSC328426;MLS002703057;PD011238;VOTNXJVGRXZYOA-SDNWHVSQSA-N;cid_5363794;.beta.-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-.beta.-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-[decahydro-5''-methyl-4''-[(1-oxo-3-phenyl-2- propenyl)oxy]dispiro[oxirane-2,3'(2'H)-benzofuran-2',2''- [2H]pyran]-6'-carboxylate] [2'S-[2'.alpha.[4''R*(E),5''S*] 3'.beta.,3'a.alpha.,6'.alpha.,7'a.alpha.]]-;

标识符

InChIKey:
VOTNXJVGRXZYOA-SDNWHVSQSA-N
Inchi:
1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+
SMILES:
O1CC21C1(CC(C(C)CO1)OC(/C=C/C1C=CC=CC=1)=O)OC1CC(C(=O)OC3C(C(C(C(C)O3)O)OC(C)=O)OC3C(C(C(C(C)O3)O)OC(C)=O)O)CCC21

叶黄素-(63166-73-4)物化性质

实验特性

  • LogP : 1.31250
  • PSA : 224.57000
  • 折射率 : 1.596
  • 沸点 : 872.8°C at 760 mmHg
  • 闪点 : 260.4°C
  • 密度 : 1.41

计算特性

  • 精确分子量 : 804.32045019g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 13
  • 同位素质量 : 804.32045019g/mol
  • 重原子数量 : 57
  • 复杂度 : 1520
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 17
  • 不确定原子立构中心数量 : 0
  • 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) : 1.6
  • 拓扑分子极性表面积 : 225Ų

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