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Molecule
Amoxicillin Trihydrate
CAS: 61336-70-7 · C16H25N3O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61336-70-7
- Molecular Formula
- C16H25N3O8S
- Molecular Mass
- 419.46 g/mol
Identifiers
CAS Registry Number
61336-70-7
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChI Key
MQXQVCLAUDMCEF-CWLIKTDRSA-N
InChI
InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
Names and Synonyms
- Amoxicillin Trihydrate Common Name
- Demoksil Synonym
- Largopen Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)- Synonym
- Amoxicillin trihydrate Synonym
- Amoxycillin trihydrate Synonym
- Amoxyl Synonym
- Promoxil Synonym
- Alfoxil Synonym
- Amoksina Synonym
- Atoksilin Synonym
- Moksilin Synonym
- Remoxil Synonym
- Topramoxin Synonym
- Amoxykel Synonym
- Amotaks Dis Synonym
- Damoxy Synonym
- Tycil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.46 g/mol | CAS Common Chemistry |
| 419.45600000000024 g/mol | RDKit | |
| 419.456 g/mol | RDKit | |
| 419.449 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(N)C3=CC=C(O)C=C3)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQXQVCLAUDMCEF-CWLIKTDRSA-N | CAS Common Chemistry |
| Name | Amoxicillin trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 230.95 Ų | RDKit |
| LogP | -1.6100999999999994 | RDKit |
| -1.6101 | RDKit | |
| Molar Refractivity | 103.45620000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 419.1362357599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 419.46 g/mol. Edit any field — others recompute live.
