Ajugamarin B1

Base Information

• Chemical Name: Ajugamarin B1
• CAS No.: 121521-88-8
• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.646
• ChEMBL ID: CHEMBL1813869
• Wikidata: Q27138225
• Mol file: 121521-88-8.mol

Synonyms:Ajugamarin B1;CHEBI:69881;CHEMBL1813869;Q27138225;(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate;[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate

Chemical Property of Ajugamarin B1

Chemical Property:

• Boiling Point: 655.1°Cat760mmHg
• Flash Point: 206.8°C
• Density: 1.25g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 550.27779753
• Heavy Atom Count: 39
• Complexity: 1040

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C
• Isomeric SMILES: CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C