28-Deoxonimbolide

Base Information

• Chemical Name: 28-Deoxonimbolide
• CAS No.: 126005-94-5
• Molecular Formula: C27H32 O6
• Molecular Weight: 452.5394
• ChEMBL ID: CHEMBL485455
• Metabolomics Workbench ID: 138398
• Nikkaji Number: J2.954.271F
• Wikidata: Q27135764
• Mol file: 126005-94-5.mol

Synonyms:28-deoxonimbolide;nimbolide, 28-deoxo-

Chemical Property of 28-Deoxonimbolide

Chemical Property:

• Vapor Pressure: 2.52E-12mmHg at 25°C
• Boiling Point: 554.2°Cat760mmHg
• Flash Point: 289°C
• PSA: 74.97000
• Density: 1.26g/cm³
• LogP: 4.21650
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 452.21988874
• Heavy Atom Count: 33
• Complexity: 968

Purity/Quality:

98% ^*data from raw suppliers

28-Deoxonimbolide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OCC6(C=CC5=O)C)C)CC(=O)OC)C
• Isomeric SMILES: CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C