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Amoxicillin Trihydrate
CAS: 61336-70-7 | C16H25N3O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61336-70-7
Molecular Formula:
C16H25N3O8S
Molecular Mass:
419.46 g/mol
Names and Synonyms:
Amoxicillin Trihydrate
Demoksil
Largopen
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)-
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*)]]-
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)-
Amoxicillin trihydrate
Amoxycillin trihydrate
Amoxyl
Promoxil
Alfoxil
Amoksina
Atoksilin
Moksilin
Remoxil
Topramoxin
Amoxykel
Amotaks Dis
Damoxy
Tycil
Identifiers:
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:
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.46 g/mol | CAS Common Chemistry |
| 419.45600000000024 g/mol | RDKit | |
| 419.1362357599999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 103.45620000000004 | RDKit |
