Gemcitabine elaidate

Base Information

• Chemical Name: Gemcitabine elaidate
• CAS No.: 210829-30-4
• Molecular Formula: C27H43F2N3O4
• Molecular Weight: 527.64
• UNII: 231C73W7LG
• DSSTox Substance ID: DTXSID00175308
• Wikidata: Q27253699
• NCI Thesaurus Code: C79803
• Metabolomics Workbench ID: 153531
• ChEMBL ID: CHEMBL3039516
• Mol file: 210829-30-4.mol

Synonyms:CA-101;CO-101;CP 4126;CP-4126;CP4126

Chemical Property of Gemcitabine elaidate

Chemical Property:

• Boiling Point: 631.4±65.0 °C(Predicted)
• PKA: 11.48±0.70(Predicted)
• PSA: 117.66000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 5.64220
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 19
• Exact Mass: 527.31707780
• Heavy Atom Count: 37
• Complexity: 803

Purity/Quality:

98%Min ^*data from raw suppliers

Gemcitabine5?-elaidate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(F)F)O
• Isomeric SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O
• Recent ClinicalTrials: Study to Evaluate Efficacy of CO-1.01 as Second Line Therapy for Gemcitabine-Refractory Stage IV Pancreatic Adenocarcinoma
• Recent EU Clinical Trials: A phase II Randomized, Open-Label, Multicenter Study Comparing CO-1.01 With Gemcitabine as First-Line Therapy in Patients with Metastatic Pancreatic Adenocarcinoma