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Aspoxicillin
CAS: 63358-49-6 | C21H27N5O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63358-49-6
Molecular Formula:
C21H27N5O7S
Molecular Mass:
493.54 g/mol
Names and Synonyms:
Aspoxicillin
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)-
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)]-
TA 058
Aspoxicillin
ASPC
Doyle
Identifiers:
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:
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
Key Properties
Melting Point
195-198 °C (decomp)
CAS Common Chemistry
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 | 493.54 g/mol | CAS Common Chemistry |
| 493.54200000000026 g/mol | RDKit | |
| 493.16311920399994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 127.07140000000005 | RDKit |
