(8S,10S)-8-(2-bromoacetyl)-6,8,10,11-tetrahydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

• ChemBase ID: 162681
• Molecular Formular: C21H17BrO8
• Molecular Mass: 477.25888
• Monoisotopic Mass: 476.0106795
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O)(C(=O)CBr)O)O)OC
• Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3[C@@H](O)C[C@](Cc3c(c1C2=O)O)(O)C(=O)CBr
• InChI: InChI=1S/C21H17BrO8/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1
• InChIKey: JBZMHBHXHFZSMN-CWKPULSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,10S)-8-(2-bromoacetyl)-6,8,10,11-tetrahydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
• IUPAC Traditional name: (8S,10S)-8-(2-bromoacetyl)-6,8,10,11-tetrahydroxy-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione
• Synonyms: (8S,10S)-8-(2-Bromoacetyl)-7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-5,12-naphthacenedione; (8S,cis)-8-(2-Bromoacetyl)-7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-5,12-naphthacenedione; 14-Bromodaunomycinone

Database IDs

• CAS Number: 29742-69-6
• PubChem SID: 162256816
• PubChem CID: 11202369

CALCULATED PROPERTIES

• Acid pKa: 9.529009
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.9743896
• LogD (pH = 7.4): 2.9712393
• Log P: 2.9744298
• Molar Refractivity: 109.6118 cm^3
• Polarizability: 41.592617 Å^3
• Polar Surface Area: 141.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Red Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B682780

Daunomycinone (D193850) derivatieve.