Isodomedin

Base Information

• Chemical Name: Isodomedin
• CAS No.: 39388-61-9
• Molecular Formula: C22H32O6
• Molecular Weight: 392.4859
• DSSTox Substance ID: DTXSID30960067
• Nikkaji Number: J16.501H
• Wikidata: Q27106976
• Metabolomics Workbench ID: 69104
• ChEMBL ID: CHEMBL564759
• Mol file: 39388-61-9.mol

Synonyms:Isodomedin;CHEBI:6003;39388-61-9;C09115;AC1L9C5T;CHEMBL564759;DTXSID30960067;1,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate;Q27106976;[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Chemical Property of Isodomedin

Chemical Property:

• Vapor Pressure: 2E-14mmHg at 25°C
• Melting Point: 209 - 212 °C (H2O)
• Boiling Point: 550.8°Cat760mmHg
• Flash Point: 187.9°C
• PSA: 104.06000
• Density: 1.27g/cm³
• LogP: 1.60840
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 392.21988874
• Heavy Atom Count: 28
• Complexity: 743

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1CC(C2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
• Isomeric SMILES: CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O

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