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Cefsulodin
CAS: 62587-73-9 | C22H20N4O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62587-73-9
Molecular Formula:
C22H20N4O8S2
Molecular Mass:
532.56 g/mol
Names and Synonyms:
Cefsulodin
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, [6R-[6α,7β(R*)]]-
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[(2R)-phenylsulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Cefsulodin
Identifiers:
SMILES:
N=C(O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1
InChI:
InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/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 |
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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 | 532.56 g/mol | CAS Common Chemistry |
| 532.5560000000003 g/mol | RDKit | |
| 532.0722556 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)C(C=3C=CC=CC3)S(=O)(=O)O)C[N+]4=CC=C(C=C4)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYLKGLMBLAAGSC-QLVMHMETSA-N | CAS Common Chemistry |
| Name | Cefsulodin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 195.35999999999999 Ų | RDKit |
| LogP | 0.7228700000000017 | RDKit |
| Molar Refractivity | 126.58030000000001 | RDKit |
