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Chlortetracycline
CAS: 57-62-5 | C22H23ClN2O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
57-62-5
Molecular Formula:
C22H23ClN2O8
Molecular Mass:
478.89 g/mol
Names and Synonyms:
Chlortetracycline
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)-
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-
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)]-
(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
Acronize
Acronize PD
Aureocina
Aureomykoin
Biomycin
7-Chlorotetracycline
Chlortetracycline
7-Chlortetracycline
Chrysomykine
CTC
Duomycin
Flamycin
Aureomycin
Chlortetracyclin
Aurofac 10
Biomycin a
Aurofac
Aureociclin
Aureocarmyl
Aureomicina
Tri-chlortetracycline
Uromycin
CTC (antibiotic)
Chrusomykine
Orospray
Centraureo
Aureomycin 100G
Chlorocyclinum
A-Mycin
Chloratet 50
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
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
4-(Dimethylamino)-7-chloro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide
7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
JinMeiSu
Identifiers:
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:
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
Key Properties
Melting Point
168.5 °C
CAS Common Chemistry
Density
1.52 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.89 g/mol | CAS Common Chemistry |
| 478.8850000000002 g/mol | RDKit | |
| 478.114293376 g/mol | RDKit | |
| 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 |
| LogP | 1.4889700000000001 | RDKit |
| Molar Refractivity | 115.71200000000005 | RDKit |
