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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
Doxycycline
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)-
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)]-
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)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
Oxytetracycline, 6-deoxy-
α-6-Deoxy-5-hydroxytetracycline
Vibravenos
Doxycycline
6-Deoxyoxytetracycline
6-Deoxy-5-hydroxytetracycline
α-Doxycycline
α-6-Deoxyoxytetracycline
5-Hydroxy-α-6-deoxytetracycline
Liviatin
Vibramycin
Doxytetracycline
Hydramycin
Deoxymykoin
Ronaxan
Doxycen
Doxivetin
Vibramycine
Monodox
Unidox
Tolexine
Vibranos SF
Doxinyl
Vibraveineuse
Pulmodox
Dentistar
Medeomycin
Doximal
Dotur
Doxy RW
Doxy-Gel
Polodoksin
Doxymycin
(-)-Doxycycline
Ceedox
Bidox-DT
Doxicip
Emdox
Idoxy
Lupidox
Lenteclin
Tetradox
Pdox-LB
R-Doxy
Doxirobe
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.7023699999999999 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 110.93600000000002 | RDKit |
