Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-

Base Information

• Chemical Name: Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-
• CAS No.: 152645-85-7
• Molecular Formula: C28H38 O11
• Molecular Weight: 550.59
• DSSTox Substance ID: DTXSID601100978
• Wikipedia: Bruceanol_E
• Wikidata: Q105228133

Synonyms:bruceanol E

Chemical Property of Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-

Chemical Property:

• Vapor Pressure: 1.21E-23mmHg at 25°C
• Boiling Point: 715.4°Cat760mmHg
• Flash Point: 232.9°C
• PSA: 165.89000
• Density: 1.38g/cm³
• LogP: 0.31810
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 550.24141202
• Heavy Atom Count: 39
• Complexity: 1130

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(CO5)C(=O)OC)O)O)C)O
• Isomeric SMILES: C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(CO5)C(=O)OC)O)O)C)O

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