chempirical

Doxycycline

C22H24N2O8CAS 564-25-0444.44 g/mol

Open in Covalent MOL file
OHOOHOHOH2NOHONOH
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C22H24N2O8
Molar mass
444.44 g/mol
Exact mass
444.1533 Da
logP
0.70Crippen estimate
Polar surface area
182.6 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
2
Stereocentres
R, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
564-25-0
SMILES
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIKey
JBIWCJUYHHGXTC-AKNGSSGZSA-N
InChI
InChI=1S/C22H24N2O8/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)/t7-,10+,14+,15-,17-,22-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

50 names · show all
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5α,5aα,6α,12aα)]-
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-
  • (4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
  • 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
  • Oxytetracycline, 6-deoxy-
  • α-6-Deoxy-5-hydroxytetracycline
  • Vibravenos
  • 6-Deoxyoxytetracycline
  • 6-Deoxy-5-hydroxytetracycline
  • α-Doxycycline
  • α-6-Deoxyoxytetracycline
  • 5-Hydroxy-α-6-deoxytetracycline
  • GS 3065
  • Liviatin
  • Vibramycin
  • Doxytetracycline
  • Hydramycin
  • Deoxymykoin
  • Ronaxan
  • Doxycen
  • Doxivetin
  • Vibramycine
  • Monodox
  • Unidox
  • Tolexine
  • Vibranos SF
  • Doxinyl
  • Vibraveineuse
  • Pulmodox
  • Dentistar
  • Medeomycin
  • Doximal
  • Dotur
  • Doxy RW
  • Doxy-gel
  • Polodoksin
  • Doxymycin
  • (-)-Doxycycline
  • Ceedox
  • Bidox-DT
  • Doxicip
  • Emdox
  • Idoxy
  • Lupidox
  • Lenteclin
  • Tetradox
  • Pdox-LB
  • R-Doxy
  • Doxirobe

Work with Doxycycline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Doxycycline hydrochloride100929-47-396 % similar Doxycycline hydrochloride10592-13-996 % similar Doxycycline monohydrate17086-28-196 % similar Doxycycline hyclate24390-14-584 % similar Oxytetracycline79-57-269 % similar Oxytetracycline calcium7179-50-267 % similar Oxytetracycline hydrochloride2058-46-066 % similar Methacycline hydrochloride3963-95-966 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(-)-Tetracycline60-54-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook