Hirtellin B

Base Information

• Chemical Name: Hirtellin B
• CAS No.: 135404-48-7
• Molecular Formula: C₈₂H₅₆O₅₂
• Molecular Weight: 1873.32
• ChEMBL ID: CHEMBL1077254
• DSSTox Substance ID: DTXSID70159332
• Metabolomics Workbench ID: 121387
• Wikidata: Q83027636

Synonyms:Hirtellin B;135404-48-7;CHEMBL1077254;DTXSID70159332;[hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 2-[decahydroxy-tetraoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoate

Chemical Property of Hirtellin B

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 28
• Hydrogen Bond Acceptor Count: 52
• Rotatable Bond Count: 14
• Exact Mass: 1872.1737620
• Heavy Atom Count: 134
• Complexity: 4190

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

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(C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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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Get Best Price for 135404-48-7 .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 2-(5-carboxy-2,3-dihydroxyphenoxy)-5-[6-[[4,6-O-[[(1S)-4,4,5,5,6,6-hexahydroxy[1,1-biphenyl]-2,2-diyl]dicarbonyl]-1,3-bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranos-2-O-yl]carbonyl]-2,3,4-trihydroxyphenoxy]-3,4-dihydroxybenzoic acid

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