20226-90-8 (( )

结构式:
CAS号:
20226-90-8
英文名称:
 
分子式:
C21H22O9
分子量:
418.393987178802

 (20226-90-8)名称与标识符

名称

英文别名:
ANTHRONE, 10-GLUCOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL);Aloinum;SY232624;SCHEMBL13990758;CHEMBL123026;10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone;NCI60_003874;1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one;73649-93-1;Aloin [BAN];MLS006011832;Socaloin;Jafaloin;8015-61-0;ALOINE B;VS-08686;NSC374116;5133-19-7;ANTHRONE,8-DIHYDROXY-3-(HYDROXYMETHYL);1ST40099;Aloin-A; Barbaloin-A;Barbaloin;aloin;BCP25762;BBL028189;Ugandaloin;NSC-374117;BCP13735;NSC227189;DB-050215;STL146381;AFHJQYHRLPMKHU-UHFFFAOYSA-N;NSC374117;NSC407305;1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol;NSC631263;AKOS005720865;SMR004703497;Aloin-B;Isobarbaloin;NCI60_001856;Cafaloin;DTXSID70859643;Aloin-A; Barbaloin-A;Isobarbaloin;NSC-631263;1,8-dihydroxy-3-(hydroxymethyl)-10-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one;10-b-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone, 9CI;ALOINE A;(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one;Barbaloin;9(10H)-Anthracenone, 10-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10R)-;1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one;Aloin-A;NSC-374116;NSC-227189;20226-90-8;

标识符

InChIKey:
AFHJQYHRLPMKHU-UHFFFAOYSA-N
Inchi:
1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
SMILES:
O1C(CO)C(C(C(C1C1C2C=CC=C(C=2C(C2C(=CC(CO)=CC1=2)O)=O)O)O)O)O

 (20226-90-8)物化性质

计算特性

  • 精确分子量 : 418.12638228g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 3
  • 同位素质量 : 418.12638228g/mol
  • 重原子数量 : 30
  • 复杂度 : 630
  • 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 : 6
  • 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) : -0.1
  • 拓扑分子极性表面积 : 168Ų