alpha-Antiarin

Base Information

• Chemical Name: alpha-Antiarin
• CAS No.: 23605-05-2
• Deprecated CAS: 1366-98-9,53682-14-7,744951-76-6,904824-14-2,908578-40-5
• Molecular Formula: C₂₉H₄₂O₁₁
• Molecular Weight: 566.646
• UNII: VPM8C16434
• DSSTox Substance ID: DTXSID101318326
• Nikkaji Number: J91.734F
• Wikipedia: Antiarin
• Wikidata: Q4774534,Q27108600
• ChEMBL ID: CHEMBL4441597
• Mol file: 23605-05-2.mol

Synonyms:alpha-Antiarin;23605-05-2;.alpha.-Antiarin;Antiarin;UNII-VPM8C16434;Antiarigenin + D-gulomethylose;VPM8C16434;(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;Antiarigenin + D-gulomethylose [German];3-((6-Deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxocard-20(22)-enolide;a-Antiarin;Antiarigenin 3-O-beta-D-antiaroside;CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.BETA.-D-GULOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-;Card-20(22)-enolide, 3-[(6-deoxy-.beta.-D-gulopyranosyl)oxy]-5,12,14-trihydroxy-19-oxo-, (3.beta.,5.beta.,12.beta.)-;C08847;SCHEMBL5085035;.ALPHA.-ANTIARIN [MI];CHEMBL4441597;CHEBI:10214;DTXSID101318326;Card-20(22)-enolide, 3-((6-deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxo-,(3-beta,5-beta,12-beta)-;Q4774534;Q27108600

Chemical Property of alpha-Antiarin

Chemical Property:

• Vapor Pressure: 4.04E-29mmHg at 25°C
• Melting Point: 239°C
• Refractive Index: 1.5970 (estimate)
• Boiling Point: 793.7°Cat760mmHg
• Flash Point: 259°C
• PSA: 183.21000
• Density: 1.46g/cm³
• LogP: -0.27920
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 566.27271215
• Heavy Atom Count: 40
• Complexity: 1080

Purity/Quality:

99% ^*data from raw suppliers

ALPHA-ANTIARIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
• Isomeric SMILES: C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O