Regaloside C

Base Information

• Chemical Name: Regaloside C
• CAS No.: 117591-85-2
• Molecular Formula: C₁₈H₂₄O₁₁
• Molecular Weight: 416.382
• DSSTox Substance ID: DTXSID001347728
• Nikkaji Number: J261.883D
• Mol file: 117591-85-2.mol

Synonyms:Regaloside C;117591-85-2;[(2S)-2-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;DTXSID001347728;HY-N7627;AKOS040763506;MS-27235;CS-0134822;E80763;(S)-2-Hydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-3-(3,4-dihydroxyphenyl)acrylate

Chemical Property of Regaloside C

Chemical Property:

• Boiling Point: 777.8±60.0 °C(Predicted)
• PKA: 9.32±0.10(Predicted)
• PSA: 186.37000
• Density: 1.59±0.1 g/cm3(Predicted)
• LogP: -2.16840
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 416.13186158
• Heavy Atom Count: 29
• Complexity: 542

Purity/Quality:

≥98% ^*data from raw suppliers

RegalosideC ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O