4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide

• ChemBase ID: 261020
• Molecular Formular: C22H24N2O8
• Molecular Mass: 444.43456
• Monoisotopic Mass: 444.15326574
• SMILES: C12(C(C(C(=O)C(C2=O)C(=O)N)N(C)C)C(C2C(=C(c3c(C2C)cccc3O)O)C1=O)O)O
• Canonical SMILES: CN(C1C(=O)C(C(=O)N)C(=O)C2(C1C(O)C1C(C)c3cccc(c3C(=C1C2=O)O)O)O)C
• InChI: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17,25-27,32H,1-3H3,(H2,23,31)
• InChIKey: ZOSHTZVEWUAHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide
• IUPAC Traditional name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-2,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• Synonyms: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide

Database IDs

• MDL Number: MFCD01970950
• PubChem SID: 164316930
• PubChem CID: 45791691

CALCULATED PROPERTIES

• Acid pKa: 6.938917
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.7125791
• LogD (pH = 7.4): -1.1314542
• Log P: -0.54428655
• Molar Refractivity: 111.7003 cm^3
• Polarizability: 42.929565 Å^3
• Polar Surface Area: 178.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.82

Product Information

• Purity: 95%