(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

Base Information

• Chemical Name: (2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• CAS No.: 34425-25-7
• Molecular Formula: C₂₇H₃₆O₁₂
• Molecular Weight: 552.576
• ChEMBL ID: CHEMBL583884
• DSSTox Substance ID: DTXSID001318597
• Nikkaji Number: J373.423D
• Wikidata: Q104396245
• Mol file: 34425-25-7.mol

Synonyms:beta-sitosterol glucoside;beta-sitosterol glucutonide;beta-sitosterol-beta-D-glycoside;beta-sitosteryl-beta-D-glucopyranoside;daucosterol;eleutheroside A;lyoniside;sitosterol beta-D-glucoside;sitosterol glucuronide

Chemical Property of (2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

Chemical Property:

• PSA: 176.76000
• LogP: 0.50050
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 552.22067658
• Heavy Atom Count: 39
• Complexity: 744

Purity/Quality:

99%, ^*data from raw suppliers

Lyoniside 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O