(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 hydrochloride

• ChemBase ID: 193842
• Molecular Formular: C22H25ClN2O8
• Molecular Mass: 480.8955
• Monoisotopic Mass: 480.12994345
• SMILES: [C@]12([C@H]([C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)[C@H]([C@H]2C(=C1O)C(=O)c1c([C@@H]2C)cccc1O)O)O.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.Cl
• InChI: InChI=1S/C22H24N2O8.ClH/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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1
• InChIKey: RUYHIJHUVHIMIR-CVHRZJFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 hydrochloride
• IUPAC Traditional name: vibramycin hydrochloride
• Synonyms: Doxycycline HCl

Database IDs

• CAS Number: 10592-13-9
• PubChem SID: 164249752
• PubChem CID: 54685920

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: 2
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds