chempirical

Doxycycline hyclate

C24H33ClN2O10CAS 24390-14-5544.98 g/mol

Open in Covalent MOL file
OHOHOOHOHOH2NOHONOHHClH2O
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C24H33ClN2O10
Molar mass
544.98 g/mol
Exact mass
544.1824 Da
logP
0.30Crippen estimate
Polar surface area
234.3 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
2
Stereocentres
R, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
24390-14-5
SMILES
CCO.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.Cl.O
InChIKey
JRNIHERUNQWMMW-WBYAVNBMSA-N
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/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

19 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-, hydrochloride, (4S,4aR,5S,5aR,6R,12aS)-, compd. with ethanol, hydrate (2:2:1:1)
  • 2-Naphthacenecarboxamide, 4β-(dimethylamino)-1,4,4aβ,5,5aβ,6,11,12a-octahydro-3,5β,10,12,12aβ-pentahydroxy-6β-methyl-1,11-dioxo-, monohydrochloride, compd. with ethyl alc. (2:1), monohydrate
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4α,4aα,5α,5aα,6α,12aα)]-, compd. with ethanol (2:1), monohydrate
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,6R,12aS)-, compd. with ethanol (2:1), monohydrate
  • Ethanol, compd. with [4S-(4α,4aα,5α,5aα,6α,12aα)]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride (1:2), monohydrate
  • Ethanol, compd. with (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 monohydrochloride (1:2), monohydrate
  • Doxycycline hydrochloride hemiethanolate hemihydrate
  • 6-Desoxy-5-hydroxytetracycline hydrochloride hemihydrate hemiethanolate
  • Atridox
  • Periostat
  • Monodoks
  • Tetraclean
  • BioPure MTAD
  • Doxyprex
  • DOX-T 100
  • DOXY 100
  • WC 2031
  • Doxitrat
  • Doryx

Work with Doxycycline hyclate

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 hydrochloride100929-47-388 % similar Doxycycline hydrochloride10592-13-988 % similar Doxycycline monohydrate17086-28-188 % similar Doxycycline564-25-084 % similar Oxytetracycline hydrochloride2058-46-062 % similar Methacycline hydrochloride3963-95-962 % similar Oxytetracycline dihydrate6153-64-662 % similar Oxytetracycline79-57-259 % similar

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

Elsewhere

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