Daturaolone

Base Information

• Chemical Name: Daturaolone
• CAS No.: 41498-80-0
• Molecular Formula: C30H48O2
• Molecular Weight: 0
• NSC Number: 705537
• DSSTox Substance ID: DTXSID70961770
• Nikkaji Number: J17.479C
• Wikipedia: Daturaolone
• Wikidata: Q82943250
• ChEMBL ID: CHEMBL2005473
• Mol file: 41498-80-0.mol

Synonyms:daturaolone

Chemical Property of Daturaolone

Chemical Property:

• Vapor Pressure: 6.4E-13mmHg at 25°C
• Boiling Point: 518.5°C at 760 mmHg
• Flash Point: 219.2°C
• PSA: 37.30000
• Density: 1.05g/cm³
• LogP: 7.34790
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 440.365430770
• Heavy Atom Count: 32
• Complexity: 866

Purity/Quality:

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

Daturaolone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(=O)C5(C)C)C)O)C)C2C1)C)C)C
• Isomeric SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]1CC(CC2)(C)C)C