Demeclocycline calciumProduct ingredient for Demeclocycline
- Name
- Demeclocycline calcium
- Drug Entry
- Demeclocycline
A tetracycline analog having a 7-chloro and a 6-methyl. Because it is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time.
- Accession Number
- DBSALT003076
- Structure
Structure for Demeclocycline calcium (DBSALT003076)
- Synonyms
- Calcium demethylchlortetracycline
- UNII
- SD6S4YY5HP
- CAS Number
- 17146-81-5
- Weight
- Average: 967.77
Monoisotopic: 966.1442275 - Chemical Formula
- C42H40CaCl2N4O16
- InChI Key
- UXOZEKMTWNWUFI-IQDXIELBSA-L
- InChI
- InChI=1S/2C21H21ClN2O8.Ca/c2*1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h2*3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);/q;;+2/p-2/t2*6-,7-,14-,15-,21-;/m00./s1
- IUPAC Name
- calcium bis((5S,5aS,6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-5,8,10a,11-tetrahydroxy-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-1-olate)
- SMILES
- [Ca++].[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([O-])C=CC(Cl)=C1[C@H]2O.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([O-])C=CC(Cl)=C1[C@H]2O
- External Links
- ChemSpider
- 32701018
- Predicted Properties
Property Value Source Water Solubility 0.0229 mg/mL ALOGPS logP 0.5 ALOGPS logP -3.2 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 2.94 Chemaxon pKa (Strongest Basic) 9.04 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 184.45 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 124.91 m3·mol-1 Chemaxon Polarizability 43.26 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon