Ajugalactone

Base Information

• Chemical Name: Ajugalactone
• CAS No.: 42975-12-2
• Molecular Formula: C29H40O8
• Molecular Weight: 516.6231
• DSSTox Substance ID: DTXSID80962819
• Nikkaji Number: J17.007K
• Wikidata: Q27103441
• Metabolomics Workbench ID: 34970
• ChEMBL ID: CHEMBL2087160
• Mol file: 42975-12-2.mol

Synonyms:Ajugalactone;42975-12-2;CHEBI:27984;(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione;(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione;Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-;CHEMBL2087160;DTXSID80962819;LMST01040152;AKOS040750252;C08810;Q27103441;2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-diene-6,12,26-trione

Chemical Property of Ajugalactone

Chemical Property:

• Vapor Pressure: 6.7E-25mmHg at 25°C
• Boiling Point: 734.4°C at 760 mmHg
• Flash Point: 240.5°C
• PSA: 141.36000
• Density: 1.33g/cm³
• LogP: 2.16300
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 516.27231823
• Heavy Atom Count: 37
• Complexity: 1120

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(C(=O)CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C
• Isomeric SMILES: CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C

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