bis((4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride

• ChemBase ID: 313020
• Molecular Formular: C46H58Cl2N4O18
• Molecular Mass: 1025.87472
• Monoisotopic Mass: 1024.3123164
• SMILES: c1ccc2c(c1O)C(=O)C1=C([C@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O.c1ccc2c(c1O)C(=O)C1=C([C@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O.Cl.O.CCO.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CCO.O.Cl.Cl
• InChI: InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1
• InChIKey: HALQELOKLVRWRI-VDBOFHIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride
• IUPAC Traditional name: ethyl alcohol bis(vibramycin) hydrate dihydrochloride
• Synonyms: E-64; Doxycycline hyclate

Database IDs

• CAS Number: 66701-25-5; 24390-14-5

CALCULATED PROPERTIES

• Acid pKa: 2.926924
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -3.290023
• LogD (pH = 7.4): -3.5713243
• Log P: -3.2892044
• Molar Refractivity: 113.8919 cm^3
• Polarizability: 43.13817 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Cysteine Protease; Others

Product Information

• Salt Data: Free Base; hyclate