(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase ID: 313036
• Molecular Formular: C23H28ClN3O7
• Molecular Mass: 493.93732
• Monoisotopic Mass: 493.16157793
• SMILES: [C@@H]12[C@](C(=C3[C@H](C2)Cc2c(C3=O)c(ccc2N(C)C)O)O)(C(=O)C(=C([C@H]1N(C)C)O)C(=O)N)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C.Cl
• InChI: InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
• InChIKey: GLMUAFMGXXHGLU-VQAITOIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: minocycline hydrochloride
• Synonyms: Minocycline HCl

Database IDs

• CAS Number: 13614-98-7

CALCULATED PROPERTIES

• Acid pKa: 2.9047682
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.6259804
• LogD (pH = 7.4): -2.6097074
• Log P: -2.5430357
• Molar Refractivity: 122.5402 cm^3
• Polarizability: 45.459297 Å^3
• Polar Surface Area: 164.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl