Ajugamarin A 1

Base Information

• Chemical Name: Ajugamarin A 1
• CAS No.: 78798-40-0
• Molecular Formula: C29H40O10
• Molecular Weight: 548.631
• Wikidata: Q27138220
• Metabolomics Workbench ID: 124990
• ChEMBL ID: CHEMBL1813866
• Mol file: 78798-40-0.mol

Synonyms:Ajugamarin A 1;Ajugamarin A1;78798-40-0;CHEBI:69878;2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (2E)-;CHEMBL1813866;AKOS040750253;[(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] (E)-2-methylbut-2-enoate;Q27138220;(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 (2E)-2-methylbut-2-enoate

Chemical Property of Ajugamarin A 1

Chemical Property:

• Boiling Point: 663.3°Cat760mmHg
• Flash Point: 210.6°C
• PSA: 137.96000
• Density: 1.26g/cm³
• LogP: 2.80490
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 548.26214747
• Heavy Atom Count: 39
• Complexity: 1090

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C
• Isomeric SMILES: C/C=C(\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