chempirical

Cephapirin benzathine

C33H37N5O6S2CAS 97468-37-6663.81 g/mol

Open in Covalent MOL file
OOOHONONHOSNSHNNH
AlkeneAmideCarboxylic acidEsterLactamSecondary amineSulfide

Properties

Molecular formula
C33H37N5O6S2
Molar mass
663.81 g/mol
Exact mass
663.2185 Da
logP
3.88Crippen estimate
Polar surface area
153.4 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
14
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
97468-37-6
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1.c1ccc(CNCCNCc2ccccc2)cc1
InChIKey
JZLUDZCHWAMNDD-OALZAMAHSA-N
InChI
InChI=1S/C17H17N3O6S2.C16H20N2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t13-,16-;/m1./s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-, (6R,7R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R-trans)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R,7R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • 1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate]
  • Metricure

Work with Cephapirin benzathine

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

Similar compounds

Cephalothin153-61-758 % similar Cefathiamidine33075-00-254 % similar Cephapirin sodium24356-60-348 % similar 7-Aca957-68-646 % similar Cefotaxime63527-52-645 % similar (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate104146-10-340 % similar Cefamandole34444-01-440 % similar Cephalexin15686-71-240 % similar

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

Elsewhere

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