Oxytetracycline calcium

C22H22CaN2O9CAS 7179-50-2498.50 g/mol

Open in Covalent MOL file
OOO−O−OHOHONH2NOHHOCa2+
AlcoholAlkeneAmideKetoneTertiary amine

Properties

Molecular formula
C22H22CaN2O9
Molar mass
498.50 g/mol
Exact mass
498.0951 Da
logP
-0.57Crippen estimate
Polar surface area
202.8 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
2
Stereocentres
S, R, 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
7179-50-2
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)O)C(=O)N)N(C)C)O)O.[Ca+2]
InChIKey
VNXGBFNHSOJJDT-IFLJXUKPSA-L
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;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1

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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

Oxytetracycline79-57-250 % similar Oxytetracycline hydrochloride2058-46-048 % similar Oxytetracycline dihydrate6153-64-648 % similar Sancycline hydrochloride6625-20-341 % similar (-)-Tetracycline60-54-836 % similar Sarecycline hydrochloride1035979-44-236 % similar (-)-Tetracycline hydrochloride64-75-535 % similar Doxycycline564-25-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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