chempirical

Ceftriaxone disodium hemiheptahydrate

C36H46N16Na4O21S6CAS 104376-79-61323.17 g/mol

Open in Covalent MOL file
ONOHNONO−OSNOON−NSSHNHNONOHNONO−OSNOON−NSSHNHNH2OH2OH2OH2OH2OH2OH2ONa+Na+Na+Na+
AlkeneAmideCarboxylic acidLactamOximeSulfide

Properties

Molecular formula
C36H46N16Na4O21S6
Molar mass
1323.17 g/mol
Exact mass
1322.0938 Da
logP
-4.18Crippen estimate
Polar surface area
313.7 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
8
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
104376-79-6
SMILES
CON=C(C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(=N)[nH]1.CON=C(C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(=N)[nH]1.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

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Names and synonyms

3 names
  • 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, hydrate (2:4:7), (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, hydrate (2:7), [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, hydrate (2:7), (6R,7R)-

Work with Ceftriaxone disodium hemiheptahydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ceftriaxone73384-59-5Free acid Ceftriaxone sodium74578-69-1Salt

Similar compounds

Cefodizime disodium86329-79-564 % similar Cefotaxime sodium64485-93-464 % similar Ceftiofur sodium104010-37-961 % similar Cefovecin sodium141195-77-960 % similar Ceftizoxime sodium68401-82-156 % similar Cefepime dihydrochloride monohydrate123171-59-545 % similar Cefuroxime sodium56238-63-244 % similar Cefmenoxime65085-01-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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