3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate

Base Information

• Chemical Name: 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate
• CAS No.: 6980-15-0
• Molecular Formula: C25H34 O8
• Molecular Weight: 462.53266
• European Community (EC) Number: 230-245-0
• DSSTox Substance ID: DTXSID30990061
• Nikkaji Number: J266.038E
• Wikidata: Q82979405
• Mol file: 6980-15-0.mol

Synonyms:EINECS 230-245-0;6980-15-0;3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate;DTXSID30990061;16-(Acetyloxy)-3,5,14-trihydroxy-19-oxocard-20(22)-enolide;16beta-(Acetyloxy)-3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide

Chemical Property of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate

Chemical Property:

• Boiling Point: 651.0±55.0 °C(Predicted)
• PKA: 13.84±0.70(Predicted)
• PSA: 130.36000
• Density: 1.37±0.1 g/cm3(Predicted)
• LogP: 1.43980
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 462.22536804
• Heavy Atom Count: 33
• Complexity: 914

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CC2(C3CCC4(CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C=O)O)O)O
• Isomeric SMILES: CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C=O)O)O)O

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