(4S,4aR,5S,5aR,6S,12aS)-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: 73293
• Molecular Formular: C22H28N2O11
• Molecular Mass: 496.46452
• Monoisotopic Mass: 496.16930973
• SMILES: O.O.c1cc(c2c(c1)[C@]([C@@H]1C(=C([C@]3([C@@H]([C@H]1O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)(O)C)O
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@@]1(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/t12-,13-,14+,17+,21-,22+;;/m1../s1
• InChIKey: SRRPEXWCHWWJOC-JEKSYDDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,5S,5aR,6S,12aS)-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: oxytetracycline dihydrate
• Synonyms: Oxytetracycline dihydrate

Database IDs

• CAS Number: 6153-64-6
• PubChem SID: 162038213
• PubChem CID: 54680691

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

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: dihydrate

DETAILS

Selleck Chemicals - S2052

Research Area: Infection
Biological Activity: