6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,12-dihydrotetracene-5,12-dione

• ChemBase ID: 165632
• Molecular Formular: C21H14O8
• Molecular Mass: 394.33106
• Monoisotopic Mass: 394.06886741
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)cc(cc2O)C(=O)CO)O)OC
• Canonical SMILES: OCC(=O)c1cc(O)c2c(c1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
• InChI: InChI=1S/C21H14O8/c1-29-13-4-2-3-9-15(13)21(28)17-16(18(9)25)19(26)10-5-8(12(24)7-22)6-11(23)14(10)20(17)27/h2-6,22-23,26-27H,7H2,1H3
• InChIKey: YJPOUVOFIJXPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,12-dihydrotetracene-5,12-dione
• IUPAC Traditional name: 6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxytetracene-5,12-dione
• Synonyms: 7,8,9,10-Dehydro Doxorubicinone

Database IDs

• CAS Number: 1159977-23-7
• PubChem SID: 162259765
• PubChem CID: 46780584

CALCULATED PROPERTIES

• Acid pKa: 7.369347
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.8744304
• LogD (pH = 7.4): 2.5623598
• Log P: 2.8802152
• Molar Refractivity: 102.1121 cm^3
• Polarizability: 39.54668 Å^3
• Polar Surface Area: 141.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229580

Doxorubicinone derivative.