Ergolide

Base Information

• Chemical Name: Ergolide
• CAS No.: 54999-07-4
• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.359
• DSSTox Substance ID: DTXSID80970353
• Nikkaji Number: J336.200K
• Wikidata: Q27137681
• Metabolomics Workbench ID: 141359
• ChEMBL ID: CHEMBL515974
• Mol file: 54999-07-4.mol

Synonyms:ergolide

Chemical Property of Ergolide

Chemical Property:

• Vapor Pressure: 1.57E-08mmHg at 25°C
• Boiling Point: 456.8°C at 760 mmHg
• Flash Point: 202°C
• PSA: 69.67000
• Density: 1.2g/cm³
• LogP: 2.04110
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 306.14672380
• Heavy Atom Count: 22
• Complexity: 565

Purity/Quality:

99%+, ^*data from raw suppliers

Ergolide 98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2