Cimicifugic acid E

Base Information

• Chemical Name: Cimicifugic acid E
• CAS No.: 219986-67-1
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38
• UNII: R8K7J9Q7VA
• Nikkaji Number: J1.031.275B
• Wikidata: Q27287973
• Metabolomics Workbench ID: 122113
• ChEMBL ID: CHEMBL1095920
• Mol file: 219986-67-1.mol

Synonyms:Cimicifugic acid E;2-E-Feruloylpiscidic acid;R8K7J9Q7VA;UNII-R8K7J9Q7VA;219986-67-1;CIMICIFUGIC ACID E, (+)-;Butanedioic acid, 2-hydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-;(2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid;BUTANEDIOIC ACID, 2-HYDROXY-3-(((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2-((4-HYDROXYPHENYL)METHYL)-, (2R,3S)-;CHEMBL1095920;Q27287973

Chemical Property of Cimicifugic acid E

Chemical Property:

• Boiling Point: 698.6±55.0 °C(Predicted)
• PSA: 170.82000
• Density: 1.516±0.06 g/cm3(Predicted)
• LogP: 1.17440
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 432.10564683
• Heavy Atom Count: 31
• Complexity: 669

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)O
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O

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