4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate

• ChemBase ID: 103439
• Molecular Formular: C22H28N2O11
• Molecular Mass: 496.46452
• Monoisotopic Mass: 496.16930973
• SMILES: O.O.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)N)C(=O)c1c(O)cccc1C3(C)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C.O.O
• InChI: InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2
• InChIKey: SRRPEXWCHWWJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate
• IUPAC Traditional name: 4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide dihydrate
• Synonyms: 5-Hydroxytetracycline Dihydrate; OXYTETRACYCLINE

Database IDs

• CAS Number: 6153-64-6
• EC Number: 201-212-8
• PubChem SID: 162090700
• PubChem CID: 54710064

CALCULATED PROPERTIES

• Acid pKa: 0.24295226
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -5.5841894
• LogD (pH = 7.4): -7.485068
• Log P: -4.5983834
• Molar Refractivity: 115.3982 cm^3
• Polarizability: 43.880726 Å^3
• Polar Surface Area: 201.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178.8-182.2°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02151794

Dihydrate Yellow crystals