Back to Search
Ceftriaxone Sodium
CAS: 74578-69-1 | C18H18N8Na2O7S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74578-69-1
Molecular Formula:
C18H18N8Na2O7S3
Molecular Mass:
600.57 g/mol
Names and Synonyms:
Ceftriaxone Sodium
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, sodium salt (1:2), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, disodium salt, [6R-[6α,7β(Z)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, disodium salt, (6R,7R)-
Ro 13-9904
Ceftriaxone sodium
Rocephin
Cephtriaxone
Cefatriaxone
X 13-9904
Ceftriaxone disodium
Longaceph
Ceftriaxone disodium salt
Lendacin
Disodium ceftriaxone
Tartriakson
Acantex
Monocef
Oframax
Sefirom
Cefotrix
Cefexone
Aventriax
Mesporin
Rochephin
Ceroneed
Identifiers:
SMILES:
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1.[Na].[Na]
InChI:
InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/b24-8-;;/t9-,15-;;/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 |
|---|
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 | 600.57 g/mol | CAS Common Chemistry |
| 600.5720000000001 g/mol | RDKit | |
| 600.025596476 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NC(=O)C(=O)NN2C)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/b24-8-;;/t9-,15-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUGBLGCUPUUDOI-BBJOQENWSA-N | CAS Common Chemistry |
| Name | Ceftriaxone sodium | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 219.17999999999998 Ų | RDKit |
| LogP | -1.7022299999999975 | RDKit |
| Molar Refractivity | 142.00669999999994 | RDKit |
