Oxytetracycline dihydrate

C22H28N2O11CAS 6153-64-6496.47 g/mol

Open in Covalent MOL file
NHOH2NOOHOHOOHOOHOHH2OH2O
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C22H28N2O11
Molar mass
496.47 g/mol
Exact mass
496.1693 Da
logP
-1.84Crippen estimate
Polar surface area
265.8 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
2
Stereocentres
S, S, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
6153-64-6
SMILES
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O
InChIKey
SRRPEXWCHWWJOC-JEKSYDDFSA-N
InChI
InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1

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

Names and synonyms

7 names
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, hydrate (1:2), (4S,4aR,5S,5aR,6S,12aS)-
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, dihydrate
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, dihydrate, [4S-(4α,4aα,5α,5aα,6β,12aα)]-
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, dihydrate, (4S,4aR,5S,5aR,6S,12aS)-
  • 5-Hydroxytetracycline dihydrate
  • Nitox
  • Vetocycline DS

Work with Oxytetracycline dihydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Oxytetracycline79-57-2Anhydrous Oxytetracycline hydrochloride2058-46-0Salt

Similar compounds

Doxycycline monohydrate17086-28-170 % similar (-)-Tetracycline60-54-868 % similar Doxycycline564-25-066 % similar (-)-Tetracycline hydrochloride64-75-566 % similar Doxycycline hydrochloride100929-47-364 % similar Doxycycline hydrochloride10592-13-964 % similar Methacycline hydrochloride3963-95-963 % similar Doxycycline hyclate24390-14-562 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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