Undulatone

Base Information

• Chemical Name: Undulatone
• CAS No.: 70993-77-0
• Molecular Formula: C₂₇H₃₄O₁₁
• Molecular Weight: 534.56
• ChEMBL ID: CHEMBL554759
• DSSTox Substance ID: DTXSID901102185
• Metabolomics Workbench ID: 70201
• Nikkaji Number: J20.169C
• Wikidata: Q27108505

Synonyms:UNDULATONE;CHEBI:9876;70993-77-0;C08787;NSC-267709;CHEMBL554759;DTXSID901102185;Q27108505;[(1S,4R,5R,6R,7S,8R,11S,12R,13S,17S,18S,19R)-8-acetyloxy-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] (E)-2-methylbut-2-enoate;Picras-3-ene-2,16-dione, 15-(acetyloxy)-11,20-epoxy-1,11,12-trihydroxy-6-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-, (1beta,6alpha,11beta,12alpha,15beta)-

Chemical Property of Undulatone

Chemical Property:

• Vapor Pressure: 9.05E-24mmHg at 25°C
• Boiling Point: 717.4°C at 760 mmHg
• Flash Point: 237°C
• PSA: 165.89000
• Density: 1.43g/cm³
• LogP: 0.19570
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 534.21011190
• Heavy Atom Count: 38
• Complexity: 1170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1C2C(=CC(=O)C(C2(C3C45C1OC(=O)C(C4C(C(C3(OC5)O)O)C)OC(=O)C)C)O)C
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)OC(=O)C)C)O)C

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