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Technology Process of Hirtellin E

Hirtellin E

Base Information
  • Chemical Name:Hirtellin E
  • CAS No.:144886-16-8
  • Molecular Formula:C68H50 O44
  • Molecular Weight:1571.1
  • Hs Code.:
  • ChEMBL ID:CHEMBL3581891
  • DSSTox Substance ID:DTXSID20162831
  • Metabolomics Workbench ID:132284
  • Wikidata:Q83031591
Hirtellin E

Synonyms:Hirtellin E;144886-16-8;beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), cyclic-1-2:2-1-ester with 5-(6-((1,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranos-2-O-yl)carbonyl)-2,3,4-trihydroxyphenoxy)-2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4-dihydroxybenzoic acid;CHEMBL3581891;DTXSID20162831;.beta.-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 3-(3,4,5-trihydroxybenzoate), cyclic-1.fwdarw.2:2.fwdarw.1-ester with 5-[6-[[1,3-bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranos-2-O-yl]carbonyl]-2,3,4-trihydroxyphenoxy]-2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4-dihydroxybenzoic acid;[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-3-yl] 2-[decahydroxy-tetraoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoate

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Chemical Property of Hirtellin E
Chemical Property:
  • XLogP3:3.2
  • Hydrogen Bond Donor Count:24
  • Hydrogen Bond Acceptor Count:44
  • Rotatable Bond Count:15
  • Exact Mass:1570.1674948
  • Heavy Atom Count:112
  • Complexity:3320
Purity/Quality:
Safty Information:
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  • Hazard Codes: 
MSDS Files:
Useful:
  • Canonical SMILES:C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)OC7C(C(C(OC7OC(=O)C8=CC(=C(C(=C8)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
  • Isomeric SMILES:C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
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