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Molecule
Moxalactam
CAS: 64952-97-2 · C20H20N6O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64952-97-2
- Molecular Formula
- C20H20N6O9S
- Molecular Mass
- 520.48 g/mol
Identifiers
CAS Registry Number
64952-97-2
SMILES
CO[C@@]1(N=C(O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChI Key
JWCSIUVGFCSJCK-LIUKBUMOSA-N
InChI
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1
Names and Synonyms
- Moxalactam Synonym
- 5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[carboxy(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7α,7(R*)]]- Synonym
- 5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-carboxy(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Moxalactam Synonym
- Oxa-cephem Synonym
- Latamoxef Synonym
- Lamoxactam Synonym
- Moxam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.48 g/mol | CAS Common Chemistry |
| 520.4800000000004 g/mol | RDKit | |
| 521.358 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(COC2N1C(=O)C2(OC)NC(=O)C(C(=O)O)C3=CC=C(O)C=C3)CSC4=NN=NN4C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWCSIUVGFCSJCK-LIUKBUMOSA-N | CAS Common Chemistry |
| Melting Point | 117-122 °C | CAS Common Chemistry |
| Name | Moxalactam | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 209.79 Ų | RDKit |
| 215.04 Ų | chempirical lib | |
| LogP | -0.28739999999999943 | RDKit |
| -0.2874 | RDKit | |
| Molar Refractivity | 119.05720000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 520.1012472200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 520.48 g/mol. Edit any field — others recompute live.
