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Molecule
Cefoselis Sulfate
CAS: 122841-12-7 · C19H24N8O10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122841-12-7
- Molecular Formula
- C19H24N8O10S3
- Molecular Mass
- 620.65 g/mol
Identifiers
CAS Registry Number
122841-12-7
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(=N)[nH]1.O=S(=O)(O)O
InChI Key
LZOLCSVRFKCSEM-ZQCAECPKSA-N
InChI
InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32);(H2,1,2,3,4)/b20-11?,24-12-;/t13-,17-;/m1./s1
Names and Synonyms
- Cefoselis Sulfate Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-, sulfate (1:1) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, [6R-[6α,7β(Z)]]-, sulfate (1:1) (salt) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-, sulfate (1:1) (salt) Synonym
- FK 037 Synonym
- Cefoselis sulfate Synonym
- Winsef Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 620.65 g/mol | CAS Common Chemistry |
| 620.6480000000004 g/mol | RDKit | |
| 620.648 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)CN4C=CC(=N)N4CCO.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32);(H2,1,2,3,4)/b20-11?,24-12-;/t13-,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZOLCSVRFKCSEM-ZQCAECPKSA-N | CAS Common Chemistry |
| Name | Cefoselis sulfate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 279.96999999999997 Ų | RDKit |
| 279.97 Ų | RDKit | |
| LogP | -1.3927599999999956 | RDKit |
| -1.3928 | RDKit | |
| Molar Refractivity | 139.21590000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 620.0777519680003 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 = 620.65 g/mol. Edit any field — others recompute live.
