(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Base Information

• Chemical Name: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• CAS No.: 135010-45-6
• Molecular Formula: C₂₇H₂₈O₁₉
• Molecular Weight: 656.508
• DSSTox Substance ID: DTXSID501105151
• Nikkaji Number: J2.439.416F
• Wikidata: Q105348286
• Mol file: 135010-45-6.mol

Synonyms:DTXSID501105151;135010-45-6

Chemical Property of (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Chemical Property:

• XLogP3: -1.6
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 7
• Exact Mass: 656.12247866
• Heavy Atom Count: 46
• Complexity: 1150

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O