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Molecule
Doxycycline Monohydrate
CAS: 17086-28-1 · C22H26N2O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17086-28-1
- Molecular Formula
- C22H26N2O9
- Molecular Mass
- 462.46 g/mol
Identifiers
CAS Registry Number
17086-28-1
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.O
InChI Key
XQTWDDCIUJNLTR-CVHRZJFOSA-N
InChI
InChI=1S/C22H24N2O8.H2O/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);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
Names and Synonyms
- Doxycycline Monohydrate Common Name
- 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrate (1:1), (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-, monohydrate 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-, monohydrate, [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-, monohydrate, (4S,4aR,5S,5aR,6R,12aS)- Synonym
- 6-Deoxy-5-oxytetracycline monohydrate Synonym
- Doxycycline monohydrate Synonym
- Oracea Synonym
- Vibravet Synonym
- Doxyhexal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.46 g/mol | CAS Common Chemistry |
| 462.45500000000015 g/mol | RDKit | |
| 462.455 g/mol | RDKit | |
| Canonical SMILES | 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.O | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N2O8.H2O/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);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQTWDDCIUJNLTR-CVHRZJFOSA-N | CAS Common Chemistry |
| Name | Doxycycline monohydrate | 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 | 214.10999999999999 Ų | RDKit |
| 214.11 Ų | RDKit | |
| LogP | -0.12232999999999988 | RDKit |
| -0.1223 | RDKit | |
| Molar Refractivity | 114.54980000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 462.163830412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 462.46 g/mol. Edit any field — others recompute live.
