Denudatin B

Base Information

• Chemical Name: Denudatin B
• CAS No.: 87402-88-8
• Molecular Formula: C21H24O5
• Molecular Weight: 356.4123
• DSSTox Substance ID: DTXSID601317078
• Nikkaji Number: J346.501B
• Wikidata: Q27106372
• Metabolomics Workbench ID: 69459
• ChEMBL ID: CHEMBL2114380
• Mol file: 87402-88-8.mol

Synonyms:denudatin B;kadsurenone;kadsurenone, (2S-(2alpha,3beta,3abeta))-isomer

Chemical Property of Denudatin B

Chemical Property:

• Vapor Pressure: 8.63E-10mmHg at 25°C
• Boiling Point: 491.1°Cat760mmHg
• Flash Point: 214.2°C
• PSA: 53.99000
• Density: 1.18g/cm³
• LogP: 3.76550
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 356.16237386
• Heavy Atom Count: 26
• Complexity: 622

Purity/Quality:

Analysis control,HPLC≥98% ^*data from raw suppliers

DenudatinB 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC
• Isomeric SMILES: C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC