chempirical

Oxytetracycline calcium

C22H24CaN2O9CAS 7179-50-2500.52 g/mol

Open in Covalent MOL file
Salt ratio not recorded. The source lists this compound as the parent acid and the metal without saying how many of each, so the formula and molar mass are for one of each. Check the formula on the supplier's label before you weigh it.
NHOH2NOOHOHOOHOOHOHCa
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C22H24CaN2O9
Molar mass
500.52 g/mol
Exact mass
500.1108 Da
logP
-0.57Crippen estimate
Polar surface area
202.8 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
2
Stereocentres
S, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
7179-50-2
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.[Ca]
InChIKey
PXHNZLVKNQBVRS-IFLJXUKPSA-N
InChI
InChI=1S/C22H24N2O9.Ca/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);/t12-,13-,14+,17+,21-,22+;/m1./s1

Weigh it out

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

Names and synonyms

4 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-, calcium salt (1:1), (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-, calcium salt (1:1)
  • 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-, calcium salt (1:1), [4S-(4α,4aα,5α,5aα,6β,12aα)]-
  • Mycoshield

Work with Oxytetracycline calcium

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

Oxytetracycline79-57-297 % similar Oxytetracycline hydrochloride2058-46-093 % similar Oxytetracycline dihydrate6153-64-693 % similar (-)-Tetracycline60-54-869 % similar Doxycycline564-25-067 % similar (-)-Tetracycline hydrochloride64-75-567 % similar Doxycycline hydrochloride100929-47-365 % similar Doxycycline hydrochloride10592-13-965 % similar

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

Elsewhere

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