21-Aminoepothilone B

Base Information

• Chemical Name: 21-Aminoepothilone B
• CAS No.: 280578-49-6
• Molecular Formula: C27H42 N2 O6 S
• Molecular Weight: 522.7
• UNII: J3SLJ7D1EH
• Wikidata: Q27281164
• Mol file: 280578-49-6.mol

Synonyms:BMS 310705

Chemical Property of 21-Aminoepothilone B

Chemical Property:

• Boiling Point: 703.1±60.0 °C(Predicted)
• PKA: 13.57±0.70(Predicted)
• PSA: 163.51000
• Density: 1.160
• LogP: 4.32810
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 522.27635824
• Heavy Atom Count: 36
• Complexity: 835

Purity/Quality:

98%,99%, ^*data from raw suppliers

21-AMINOEPOTHILONE B 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)CN)C)C
• Isomeric SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CN)/C)C