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Molecule
Minocycline
CAS: 10118-90-8 · C23H27N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10118-90-8
- Molecular Formula
- C23H27N3O7
- Molecular Mass
- 457.48 g/mol
Identifiers
CAS Registry Number
10118-90-8
SMILES
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=N)O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChI Key
DYKFCLLONBREIL-KVUCHLLUSA-N
InChI
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
Names and Synonyms
- Minocycline Common Name
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo- Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, [4S-(4α,4aα,5aα,12aα)]- Synonym
- (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide Synonym
- 7-Dimethylamino-6-demethyl-6-deoxytetracycline Synonym
- Minocycline Synonym
- CL 59806 Synonym
- Minocyclin Synonym
- Tri-minocycline Synonym
- Minocyn Synonym
- Dynacin Synonym
- Zacnan Synonym
- Minosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.48 g/mol | CAS Common Chemistry |
| 457.4830000000002 g/mol | RDKit | |
| 457.483 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=C(C4CC3CC2C(C1O)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYKFCLLONBREIL-KVUCHLLUSA-N | CAS Common Chemistry |
| Name | Minocycline | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 165.61999999999998 Ų | RDKit |
| 165.62 Ų | RDKit | |
| 153.31 Ų | chempirical lib | |
| LogP | 1.2365700000000004 | RDKit |
| 1.2366 | RDKit | |
| Molar Refractivity | 119.16220000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 457.1849002039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 457.48 g/mol. Edit any field — others recompute live.
