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Molecule
Aspoxicillin
CAS: 63358-49-6 · C21H27N5O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63358-49-6
- Molecular Formula
- C21H27N5O7S
- Molecular Mass
- 493.54 g/mol
Identifiers
CAS Registry Number
63358-49-6
SMILES
CN=C(O)C[C@@H](N)C(O)=N[C@@H](C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChI Key
BHELIUBJHYAEDK-OAIUPTLZSA-N
InChI
InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
Names and Synonyms
- Aspoxicillin Common Name
- Glycinamide, N-methyl-D-asparaginyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-, (2R)- Synonym
- Glycinamide, N-methyl-D-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-(4-hydroxyphenyl)-, [2S-(2α,5α,6β)]- Synonym
- TA 058 Synonym
- Aspoxicillin Synonym
- ASPC Synonym
- Doyle Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.54 g/mol | CAS Common Chemistry |
| 493.54200000000026 g/mol | RDKit | |
| 493.542 g/mol | RDKit | |
| 493.535 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)NC)C3=CC=C(O)C=C3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHELIUBJHYAEDK-OAIUPTLZSA-N | CAS Common Chemistry |
| Melting Point | 195-198 °C (decomp) | CAS Common Chemistry |
| Name | Aspoxicillin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 201.63 Ų | RDKit |
| LogP | 1.1655000000000026 | RDKit |
| 1.1655 | RDKit | |
| Molar Refractivity | 127.07140000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 493.16311920399994 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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40
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 = 493.54 g/mol. Edit any field — others recompute live.
