Asprellic acid A

Base Information

• Chemical Name: Asprellic acid A
• CAS No.: 152509-92-7
• Molecular Formula: C48H60 O8
• Molecular Weight: 764.99
• DSSTox Substance ID: DTXSID701124820
• Wikidata: Q27133898
• Metabolomics Workbench ID: 72189
• ChEMBL ID: CHEMBL4071791
• Mol file: 152509-92-7.mol

Synonyms:3,27-di-O-p-coumaroyloxyolean-12-en-28-oic acid;asprellic acid A;asprellic acid B;asprellic acid C

Chemical Property of Asprellic acid A

Chemical Property:

• Vapor Pressure: 8.72E-30mmHg at 25°C
• Boiling Point: 837.8°Cat760mmHg
• PKA: 4.48±0.70(Predicted)
• Flash Point: 241.8°C
• PSA: 130.36000
• Density: 1.24g/cm³
• LogP: 10.14580
• XLogP3: 10.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 764.42881887
• Heavy Atom Count: 56
• Complexity: 1590

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)COC(=O)C=CC7=CC=C(C=C7)O)C(=O)O)C
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O

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