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Molecule
Chlortetracycline
CAS: 57-62-5 · C22H23ClN2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-62-5
- Molecular Formula
- C22H23ClN2O8
- Molecular Mass
- 478.89 g/mol
Identifiers
CAS Registry Number
57-62-5
SMILES
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChI Key
CYDMQBQPVICBEU-XRNKAMNCSA-N
InChI
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
Names and Synonyms
- Chlortetracycline Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)- Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo- Synonym
- 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5aα,6β,12aα)]- Synonym
- (4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Synonym
- Acronize Synonym
- Acronize PD Synonym
- Aureocina Synonym
- Aureomykoin Synonym
- Biomycin Synonym
- 7-Chlorotetracycline Synonym
- Chlortetracycline Synonym
- 7-Chlortetracycline Synonym
- Chrysomykine Synonym
- CTC Synonym
- Duomycin Synonym
- Flamycin Synonym
- Aureomycin Synonym
- Chlortetracyclin Synonym
- Aurofac 10 Synonym
- Biomycin a Synonym
- Aurofac Synonym
- Aureociclin Synonym
- Aureocarmyl Synonym
- Aureomicina Synonym
- Tri-chlortetracycline Synonym
- Uromycin Synonym
- CTC (antibiotic) Synonym
- Chrusomykine Synonym
- Orospray Synonym
- Centraureo Synonym
- Aureomycin 100G Synonym
- Chlorocyclinum Synonym
- A-Mycin Synonym
- Chloratet 50 Synonym
- 7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-naphthacenecarboxamide Synonym
- 7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Synonym
- 4-(Dimethylamino)-7-chloro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide Synonym
- 7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide Synonym
- JinMeiSu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.89 g/mol | CAS Common Chemistry |
| 478.8850000000002 g/mol | RDKit | |
| 478.885 g/mol | RDKit | |
| 478.882 g/mol | chempirical lib | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.52 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=C(Cl)C4C(O)(C)C3CC2C(C1O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYDMQBQPVICBEU-XRNKAMNCSA-N | CAS Common Chemistry |
| Melting Point | 168.5 °C | CAS Common Chemistry |
| Name | Chlortetracycline | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 182.60999999999999 Ų | RDKit |
| 182.61 Ų | RDKit | |
| 170.53 Ų | chempirical lib | |
| LogP | 1.4889700000000001 | RDKit |
| 1.489 | RDKit | |
| Molar Refractivity | 115.71200000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 478.114293376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 478.89 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H23ClN2O8.
