Ipecoside

Base Information

• Chemical Name: Ipecoside
• CAS No.: 15401-60-2
• Molecular Formula: C27H35NO12
• Molecular Weight: 565.5663
• Nikkaji Number: J16.044J
• Wikidata: Q27106940
• Mol file: 15401-60-2.mol

Synonyms:Ipecoside;15401-60-2;AIDS031406;CHEBI:5952;MEGxp0_001513;SCHEMBL5156171;ACon0_000909;ACon1_000420;HY-N2261;MFCD30478642;NCGC00169097-03;methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate;MS-30242;CS-0019589;C09464;Q27106940;2H-PYRAN-5-CARBOXYLIC ACID, 4-[(2-ACETYL-1,2,3,4-TETRAHYDRO-6,7-DIHYDROXY-1-ISOQUINOLINYL)METHYL]-3-ETHENYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-, METHYL ESTER, [2S-[2ALPHA,3BETA,4BETA(S*)]]-IPECOSIDE (6CI,8CI);NCGC00169097-03_C27H35NO12_Methyl (2S,3R,4S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

Chemical Property of Ipecoside

Chemical Property:

• Vapor Pressure: 1.42E-28mmHg at 25°C
• Melting Point: 175 °C (approx)
• Boiling Point: 821.6°Cat760mmHg
• PKA: 9.53±0.40(Predicted)
• Flash Point: 450.7°C
• PSA: 195.68000
• Density: 1.5g/cm³
• LogP: -0.48040
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 565.21592555
• Heavy Atom Count: 40
• Complexity: 960

Purity/Quality:

99%min. ^*data from raw suppliers

Ipecoside >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O
• Isomeric SMILES: CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O