Taxoline

Base Information

• Chemical Name: Taxoline
• CAS No.: 213539-42-5
• Molecular Formula: C45H55NO14
• Molecular Weight: 833.9165
• DSSTox Substance ID: DTXSID30943916
• Metabolomics Workbench ID: 133830
• ChEMBL ID: CHEMBL412193
• Mol file: 213539-42-5.mol

Synonyms:Taxoline;213539-42-5;CHEMBL412193;DTXSID30943916;Benzenepropanoic acid, alpha-hydroxy-beta-((2-methyl-1-oxobutyl)amino)-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-;N-(3-{[4,10-Bis(acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)-2-methylbutanimidic acid

Chemical Property of Taxoline

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 922.6°Cat760mmHg
• Flash Point: 511.8°C
• Density: 1.35g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 15
• Exact Mass: 833.36225543
• Heavy Atom Count: 60
• Complexity: 1730

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• Isomeric SMILES: CCC(C)C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O