calcium bis(3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate)

• ChemBase ID: 103600
• Molecular Formular: C44H46CaN4O18
• Molecular Mass: 958.93004
• Monoisotopic Mass: 958.24330163
• SMILES: [Ca+2].CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(=C1[O-])C(=O)N)C(=O)c1c(cccc1O)C3(C)O.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(=C1[O-])C(=O)N)C(=O)c1c(cccc1O)C3(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.CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)[O-])C.[Ca+2]
• InChI: InChI=1S/2C22H24N2O9.Ca/c2*1-21(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;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2
• InChIKey: KIPLYOUQVMMOHB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate)
• IUPAC Traditional name: calcium(2+) bis(3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,11a,12,12a-tetrahydrotetracen-2-olate)
• Synonyms: OXYTETRACYCLINE

Database IDs

• CAS Number: 15251-48-6
• EC Number: 239-293-7
• PubChem SID: 162102885
• PubChem CID: 44134877

CALCULATED PROPERTIES

• Acid pKa: 0.24295226
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -5.5841894
• LogD (pH = 7.4): -7.485068
• Log P: -4.5983834
• Molar Refractivity: 125.9485 cm^3
• Polarizability: 43.595413 Å^3
• Polar Surface Area: 204.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02152403

Calcium Salt
Yellowish to light brown, crystalline powder.
Activity: ≥865 mcg oxytetracycline/mg
Moisture (Karl Fisher): 8-14% pH 6.0-8.0
Calcium: 3.85-4.35%