Regaloside A

Base Information

• Chemical Name: Regaloside A
• CAS No.: 114420-66-5
• Molecular Formula: C18H24 O10
• Molecular Weight: 400.383
• NSC Number: 626437
• DSSTox Substance ID: DTXSID80420045
• Wikidata: Q82231301
• Metabolomics Workbench ID: 126011
• ChEMBL ID: CHEMBL1991531
• Mol file: 114420-66-5.mol

Synonyms:Regaloside A;114420-66-5;[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NSC626437;CHEMBL1991531;DTXSID80420045;NSC-626437;AC-31920;D85205

Chemical Property of Regaloside A

Chemical Property:

• Vapor Pressure: 2.58E-22mmHg at 25°C
• Boiling Point: 729.1°Cat760mmHg
• PKA: 9.67±0.26(Predicted)
• Flash Point: 260.7°C
• PSA: 166.14000
• Density: 1.51g/cm³
• LogP: -1.87400
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 400.13694696
• Heavy Atom Count: 28
• Complexity: 505

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

RegalosideA ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O