(4S,4aR,5S,5aR,12aS)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; 2-hydroxy-5-sulfobenzoic acid

• ChemBase ID: 313104
• Molecular Formular: C29H27ClN2O14S
• Molecular Mass: 695.04768
• Monoisotopic Mass: 694.08715223
• SMILES: c12c(C(=C)[C@@H]3C(=C([C@]4([C@@H]([C@H]3O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)C1=O)c(ccc2O)Cl.c1cc(cc(c1O)C(=O)O)S(=O)(=O)O
• Canonical SMILES: O[C@H]1[C@H]2C(=C([C@]3([C@@H]1[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)O)C(=O)c1c(C2=C)c(Cl)ccc1O.OC(=O)c1cc(ccc1O)S(=O)(=O)O
• InChI: InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1
• InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,5S,5aR,12aS)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; 2-hydroxy-5-sulfobenzoic acid
• IUPAC Traditional name: (4S,4aR,5S,5aR,12aS)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide; sulfosalicylic acid
• Synonyms: meclocycline sulfosalicylate

Database IDs

• CAS Number: 73816-42-9

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -2.9518716
• LogD (pH = 7.4): -3.4474878
• Log P: -2.947097
• Molar Refractivity: 118.4742 cm^3
• Polarizability: 44.968613 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 2.609104

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: sulfosalicylate