CID 442047

Base Information

• Chemical Name: CID 442047
• CAS No.: 16964-56-0
• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.46
• DSSTox Substance ID: DTXSID90937659
• Wikidata: Q27106977
• Metabolomics Workbench ID: 69105
• ChEMBL ID: CHEMBL453800
• Mol file: 16964-56-0.mol

Synonyms:CHEBI:6004;CHEMBL453800;C09117;AC1L9C5W;DTXSID90937659;Q27106977;(1-Formyl-11-hydroxy-2,2-dimethyl-8-methylidene-6,7-dioxodecahydro-6H-6a,9-methanobenzo[b]cyclohepta[d]pyran-11b(1H)-yl)methyl acetate;[(1S,4S,8R,9S,10S,11S,13S)-8-Formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate

Chemical Property of CID 442047

Chemical Property:

• Vapor Pressure: 1.88E-16mmHg at 25°C
• Boiling Point: 606.1°Cat760mmHg
• Flash Point: 210.5°C
• PSA: 106.97000
• Density: 1.29g/cm³
• LogP: 1.60880
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 404.18350323
• Heavy Atom Count: 29
• Complexity: 814

Purity/Quality:

99% ^*data from raw suppliers

Isodonal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
• Isomeric SMILES: CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O