Cimicifugic acid F

Base Information

• Chemical Name: Cimicifugic acid F
• CAS No.: 220618-91-7
• Molecular Formula: C21H20 O10
• Molecular Weight: 432.3775
• UNII: 5586G4WLE3
• Nikkaji Number: J1.055.584A
• Metabolomics Workbench ID: 122219
• ChEMBL ID: CHEMBL1097936
• Mol file: 220618-91-7.mol

Synonyms:Cimicifugic acid F;220618-91-7;5586G4WLE3;UNII-5586G4WLE3;CIMICIFUGIC ACID F, (+)-;(2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid;Butanedioic acid, 2-hydroxy-3-(((2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-;BUTANEDIOIC ACID, 2-HYDROXY-3-(((2E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2-((4-HYDROXYPHENYL)METHYL)-, (2R,3S)-;2-Isoferuloylpiscidic acid;CHEMBL1097936;AKOS040735314;Q27261294

Chemical Property of Cimicifugic acid F

Chemical Property:

• Vapor Pressure: 4.3E-22mmHg at 25°C
• Boiling Point: 725.5°Cat760mmHg
• Flash Point: 254.9°C
• PSA: 170.82000
• Density: 1.516g/cm³
• 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):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=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=C(C=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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