6,8,10,11-tetrahydroxy-1-methoxy-5,12-dihydrotetracene-5,12-dione

• ChemBase ID: 166108
• Molecular Formular: C19H12O7
• Molecular Mass: 352.29438
• Monoisotopic Mass: 352.05830272
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)cc(cc2O)O)O)OC
• Canonical SMILES: COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)c(O)cc(c2)O
• InChI: InChI=1S/C19H12O7/c1-26-11-4-2-3-8-13(11)19(25)15-14(16(8)22)17(23)9-5-7(20)6-10(21)12(9)18(15)24/h2-6,20-21,23-24H,1H3
• InChIKey: BUVXHWNBBBOWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8,10,11-tetrahydroxy-1-methoxy-5,12-dihydrotetracene-5,12-dione
• IUPAC Traditional name: 6,8,10,11-tetrahydroxy-1-methoxytetracene-5,12-dione
• Synonyms: Doxorubicin Impurity; 6,8,10,11-Tetrahydroxy-1-methoxy-5,12-naphthacenedione; 7,8-Desacetyl-9,10-dehydro Daunorubicinone(Doxorubicin Impurity)

Database IDs

• CAS Number: 1159977-24-8
• PubChem SID: 162260241
• PubChem CID: 46781109

CALCULATED PROPERTIES

• Acid pKa: 7.9622374
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.8347652
• LogD (pH = 7.4): 3.7305593
• Log P: 3.8362503
• Molar Refractivity: 91.988 cm^3
• Polarizability: 35.775425 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288680

Potential degradation product of Doxorubicin. Doxorubicin impurity.