Detorubicin

Base Information

• Chemical Name: Detorubicin
• CAS No.: 66211-92-5
• Molecular Formula: C33H39NO14
• Molecular Weight: 673.6611
• UNII: 822EC3XEJZ
• DSSTox Substance ID: DTXSID601024380
• Nikkaji Number: J18.781J
• Wikidata: Q27269295
• NCI Thesaurus Code: C1066
• ChEMBL ID: CHEMBL2104401
• Mol file: 66211-92-5.mol

Synonyms:14-diethoxyacetoxydaunorubicin;33921 RP;detorubicin;detrorubicin;R.P. 33 921

Chemical Property of Detorubicin

Chemical Property:

• Vapor Pressure: 1.52E-31mmHg at 25°C
• Boiling Point: 860.2°Cat760mmHg
• PKA: 7.34±0.60(Predicted)
• Flash Point: 474.1°C
• PSA: 230.60000
• Density: 1.49g/cm³
• LogP: 1.65160
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 12
• Exact Mass: 673.23705492
• Heavy Atom Count: 48
• Complexity: 1190

Purity/Quality:

98% ^*data from raw suppliers

DETORUBICIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(C(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N)O)OCC
• Isomeric SMILES: CCOC(C(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O)OCC