Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester

Base Information

• Chemical Name: Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester
• CAS No.: 174305-65-8
• Molecular Formula: C20H31NO5
• Molecular Weight: 365.4638
• NCI Thesaurus Code: C28855
• Mol file: 174305-65-8.mol

Synonyms:breflate;NSC 656202;NSC-656202

Chemical Property of Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester

Chemical Property:

• Vapor Pressure: 2.13E-13mmHg at 25°C
• Boiling Point: 529°Cat760mmHg
• Flash Point: 273.7°C
• PSA: 76.07000
• Density: 1.14g/cm³
• LogP: 2.07490
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 365.22022309
• Heavy Atom Count: 26
• Complexity: 542

Purity/Quality:

98% ^*data from raw suppliers

BREFLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C
• Isomeric SMILES: C[C@H]1CCC/C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C\C(=O)O1)O)OC(=O)CN(C)C