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 hydrochloride

• ChemBase ID: 106077
• Molecular Formular: C24H33ClN2O10
• Molecular Mass: 544.97922
• Monoisotopic Mass: 544.18237295
• SMILES: O.Cl.CCO.CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c2c1cccc2O)O)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CCO.O.Cl
• InChI: InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(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;;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2
• InChIKey: JRNIHERUNQWMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 hydrochloride
• IUPAC Traditional name: ethyl alcohol vibramycin hydrate hydrochloride
• Synonyms: DOXYCYCLINE HYCLATE USP GRADE

Database IDs

• CAS Number: 24390-14-5
• PubChem SID: 162092887
• PubChem CID: 54741134

CALCULATED PROPERTIES

• Acid pKa: -2.235276
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.28254
• LogD (pH = 7.4): -6.187371
• Log P: -3.435637
• Molar Refractivity: 113.8919 cm^3
• Polarizability: 43.13817 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

Product Information

• Grade: USP

DETAILS

MP Biomedicals - 02198955

USP Grade Light yellow powder. Freely soluble in water and in methanol.