(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase ID: 182979
• Molecular Formular: C22H24Cl2N2O8
• Molecular Mass: 515.34056
• Monoisotopic Mass: 514.0909711
• SMILES: [C@]12(C(=C3C(=O)c4c([C@]([C@H]3C[C@H]2[C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)(O)C)c(ccc4O)Cl)O)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1
• InChIKey: CBHYYLPALVVVEY-MRFRVZCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: chlortetracycline hydrochloride

Database IDs

• PubChem SID: 164238889
• PubChem CID: 54682468

CALCULATED PROPERTIES

• Acid pKa: -2.5133889
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.0490828
• LogD (pH = 7.4): -5.852484
• Log P: -2.951973
• Molar Refractivity: 118.9931 cm^3
• Polarizability: 45.145546 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds