chempirical

Cefsulodin

C22H20N4O8S2CAS 62587-73-9532.54 g/mol

Open in Covalent MOL file
NH2ON+OHONONHOSOOO−S
AlkeneAmideCarboxylic acidLactamSulfideSulfonic acid

Properties

Molecular formula
C22H20N4O8S2
Molar mass
532.54 g/mol
Exact mass
532.0723 Da
logP
0.72Crippen estimate
Polar surface area
195.4 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
8
Stereocentres
R, R, Rin SMILES atom order

Identifiers

CAS number
62587-73-9
SMILES
N=C(O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1
InChIKey
SYLKGLMBLAAGSC-QLVMHMETSA-N
InChI
InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
  • Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, [6R-[6α,7β(R*)]]-
  • Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[(2R)-phenylsulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt

Work with Cefsulodin

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

Cefaclor53994-73-349 % similar Cefaclor monohydrate70356-03-548 % similar Cephalexin15686-71-248 % similar Cefsulodin sodium52152-93-947 % similar Cephalexin monohydrate23325-78-246 % similar Cefamandole34444-01-446 % similar Cefadroxil50370-12-242 % similar Cefatrizine51627-14-641 % similar

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

Elsewhere

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