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Molecule
Oxytetracycline Calcium
CAS: 7179-50-2 · C22H24CaN2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7179-50-2
- Molecular Formula
- C22H24CaN2O9
- Molecular Mass
- 500.52 g/mol
Identifiers
CAS Registry 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]
InChI Key
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
Names and Synonyms
- Oxytetracycline Calcium Synonym
- 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)- Synonym
- 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) Synonym
- 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)]- Synonym
- Oxytetracycline calcium Synonym
- Mycoshield Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.52 g/mol | CAS Common Chemistry |
| 500.51700000000017 g/mol | RDKit | |
| 500.517 g/mol | RDKit | |
| 502.533 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C(C1O)N(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PXHNZLVKNQBVRS-IFLJXUKPSA-N | CAS Common Chemistry |
| Name | Oxytetracycline calcium | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 202.83999999999997 Ų | RDKit |
| 202.84 Ų | RDKit | |
| 190.76 Ų | chempirical lib | |
| LogP | -0.5744299999999996 | RDKit |
| -0.5744 | RDKit | |
| Molar Refractivity | 117.84580000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 500.11077132799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 500.52 g/mol. Edit any field — others recompute live.
