4-Deacetyltaxol

Base Information

• Chemical Name: 4-Deacetyltaxol
• CAS No.: 160511-46-6
• Molecular Formula: C45H49 N O13
• Molecular Weight: 811.87
• UNII: 37N393473Q
• DSSTox Substance ID: DTXSID20936332
• Nikkaji Number: J636.439J
• Wikidata: Q27256691
• ChEMBL ID: CHEMBL341204
• Mol file: 160511-46-6.mol

Synonyms:4-deacetyl-taxol;4-deacetyltaxol

Chemical Property of 4-Deacetyltaxol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 959.5°Cat760mmHg
• PKA: 11.90±0.20(Predicted)
• Flash Point: 534.1°C
• PSA: 218.71000
• Density: 1.41g/cm³
• LogP: 3.73970
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 12
• Exact Mass: 811.32039062
• Heavy Atom Count: 59
• Complexity: 1680

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)O)O)C)OC(=O)C
• Isomeric SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)O)O)C)OC(=O)C