57576-33-7 (( )

结构式:
CAS号:
57576-33-7
英文名称:
 
分子式:
C21H28O8
分子量:
408.442227363586
植物源:

 (57576-33-7)名称与标识符

名称

英文别名:
(3aS)-3a,4,5,6,6aβ,7,8,9,9aβ,9bα-Decahydro-8α-(β-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one;VERNOFLEXUOSIDE;glucozaluzanin;glucozaluzanin C;57576-33-7;CHEMBL490212;56HA3QTL3C;NSC 274538;AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(.BETA.-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS-(3A.ALPHA.,6A.ALPHA.,8.BETA.,9A.ALPHA.,9B.BETA.))-;Q27108536;(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(.BETA.-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,8S,9AR,9BS)-;3.BETA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-4(15),10(14),11(13)-GUAIATRIEN-12,6-OLIDE;UNII-56HA3QTL3C;SCHEMBL1644624;C09579;HY-N12349;Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-;NSC-274538;CS-0898842;CHEBI:9962;DTXSID90973153;NSC274538;(3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one;Azuleno[4, 8-(.beta.-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, [3aS-(3a.alpha.,6a.alpha.,8.beta.,9a.alpha.,9b.beta.)]-;3,6,9-Trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-8-yl hexopyranoside;3-epizaluzanin C-3-O-beta-glucopyranoside;

标识符

InChIKey:
OIOLZODVFMMERF-GHSWTDDMSA-N
Inchi:
1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
SMILES:
O1C(C(=C)[C@@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

 (57576-33-7)物化性质

实验特性

  • LogP : -0.18840
  • PSA : 125.68000

计算特性

  • 精确分子量 : 408.17800
  • 氢键供体数量 : 4
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 3
  • 同位素质量 : 408.17841785g/mol
  • 重原子数量 : 29
  • 复杂度 : 732
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 10
  • 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 : 126Ų

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