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GS 3065
CAS: 564-25-0 | C22H24N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
564-25-0
Molecular Formula:
C22H24N2O8
Molecular Weight:
444.4400000000001 g/mol
Names and Synonyms:
GS 3065
Synonym
Doxycycline
Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-
Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5α,5aα,6α,12aα)]-
Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-
Synonym
(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
Synonym
4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
Synonym
Oxytetracycline, 6-deoxy-
Synonym
α-6-Deoxy-5-hydroxytetracycline
Synonym
Vibravenos
Synonym
Doxycycline
Synonym
6-Deoxyoxytetracycline
Synonym
6-Deoxy-5-hydroxytetracycline
Synonym
α-Doxycycline
Synonym
α-6-Deoxyoxytetracycline
Synonym
5-Hydroxy-α-6-deoxytetracycline
Synonym
Liviatin
Synonym
Vibramycin
Synonym
Doxytetracycline
Synonym
Hydramycin
Synonym
Deoxymykoin
Synonym
Ronaxan
Synonym
Doxycen
Synonym
Doxivetin
Synonym
Vibramycine
Synonym
Monodox
Synonym
Unidox
Synonym
Tolexine
Synonym
Vibranos SF
Synonym
Doxinyl
Synonym
Vibraveineuse
Synonym
Pulmodox
Synonym
Dentistar
Synonym
Medeomycin
Synonym
Doximal
Synonym
Dotur
Synonym
Doxy RW
Synonym
Doxy-Gel
Synonym
Polodoksin
Synonym
Doxymycin
Synonym
(-)-Doxycycline
Synonym
Ceedox
Synonym
Bidox-DT
Synonym
Doxicip
Synonym
Emdox
Synonym
Idoxy
Synonym
Lupidox
Synonym
Lenteclin
Synonym
Tetradox
Synonym
Pdox-LB
Synonym
R-Doxy
Synonym
Doxirobe
Synonym
Identifiers:
SMILES:
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChI:
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 444.4400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 444.153265728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 32 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 7 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 182.60999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7023699999999999 | RDKit |
| molecular_mass | 444.44 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(C)C3C(O)C2C(C1O)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N None | Legacy Database |
| cas-name | Doxycycline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 110.93600000000002 | RDKit |