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Molecule
Ceftriaxone
CAS: 73384-59-5 · C18H18N8O7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73384-59-5
- Molecular Formula
- C18H18N8O7S3
- Molecular Mass
- 554.59 g/mol
Identifiers
CAS Registry Number
73384-59-5
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
InChI Key
VAAUVRVFOQPIGI-SPQHTLEESA-N
InChI
InChI=1S/C18H18N8O7S3/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
Names and Synonyms
- Ceftriaxone 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]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, (6R,7R)- Synonym
- 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]-, [6R-[6α,7β(Z)]]- Synonym
- 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]-, (6R,7R)- Synonym
- (6R,7R)-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]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Ceftriaxone Synonym
- Biotrakson Synonym
- Rocefin Synonym
- Rocephalin Synonym
- Rophex Synonym
- Epicephin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.59 g/mol | CAS Common Chemistry |
| 554.5920000000001 g/mol | RDKit | |
| 554.592 g/mol | RDKit | |
| Canonical SMILES | 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/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=VAAUVRVFOQPIGI-SPQHTLEESA-N | CAS Common Chemistry |
| Name | Ceftriaxone | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 219.17999999999998 Ų | RDKit |
| 219.18 Ų | RDKit | |
| 222.37 Ų | chempirical lib | |
| LogP | -0.9406299999999992 | RDKit |
| -0.9406 | RDKit | |
| Molar Refractivity | 130.49870000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 554.046057916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 554.59 g/mol. Edit any field — others recompute live.
