chempirical

Doxycycline monohydrate

C22H26N2O9CAS 17086-28-1462.46 g/mol

Open in Covalent MOL file
OHOOHOHOH2NOHONOHH2O
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C22H26N2O9
Molar mass
462.46 g/mol
Exact mass
462.1638 Da
logP
-0.12Crippen estimate
Polar surface area
214.1 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
2
Stereocentres
R, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
17086-28-1
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.O
InChIKey
XQTWDDCIUJNLTR-CVHRZJFOSA-N
InChI
InChI=1S/C22H24N2O8.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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);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

8 names
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrate (1:1), (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-, 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-, monohydrate, [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-, monohydrate, (4S,4aR,5S,5aR,6R,12aS)-
  • 6-Deoxy-5-oxytetracycline monohydrate
  • Oracea
  • Vibravet
  • Doxyhexal

Work with Doxycycline monohydrate

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

Doxycycline564-25-096 % similar Doxycycline hydrochloride100929-47-392 % similar Doxycycline hydrochloride10592-13-992 % similar Doxycycline hyclate24390-14-588 % similar Oxytetracycline dihydrate6153-64-670 % similar Oxytetracycline79-57-266 % similar Oxytetracycline calcium7179-50-265 % similar Oxytetracycline hydrochloride2058-46-064 % similar

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

Elsewhere

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