7-EPI-10-DEACETYL-TAXOL

Base Information

• Chemical Name: 7-EPI-10-DEACETYL-TAXOL
• CAS No.: 111149-94-1
• Molecular Formula: C45H49NO13
• Molecular Weight: 811.876
• European Community (EC) Number: 630-567-5
• UNII: PF8TD9Q8G5
• ChEMBL ID: CHEMBL500852
• DSSTox Substance ID: DTXSID90559294
• Metabolomics Workbench ID: 139586
• Nikkaji Number: J523.613D
• Wikidata: Q82441964
• Mol file: 111149-94-1.mol

Synonyms:paclitaxel iMpurity II

Chemical Property of 7-EPI-10-DEACETYL-TAXOL

Chemical Property:

• PSA: 215.22000
• LogP: 3.55580
• 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:

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

7-EPI-10-DEACETYL-TAXOL 95.00% ^*data from reagent 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)OC(=O)C)O)C)O
• 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)OC(=O)C)O)C)O