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Molecule

Cefsulodin Sodium

CAS: 52152-93-9 · C22H20N4NaO8S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
52152-93-9
Molecular Formula
C22H20N4NaO8S2
Molecular Mass
555.55 g/mol

Identifiers

CAS Registry Number

52152-93-9

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.[Na]

InChI Key

GTZPOHRNWUTXNB-DWBVFMGKSA-N

InChI

InChI=1S/C22H20N4O8S2.Na/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

Names and Synonyms

  • Cefsulodin Sodium Common Name
  • 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, sodium salt (1:1) Synonym
  • Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt, monosodium salt, [6R-[6α,7β(R*)]]- Synonym
  • 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, monosodium salt Synonym
  • 7-(D-α-Sulfophenylacetamido)ceph-3-em-3-(4′-carbamoylpyridinium)methyl-4-carboxylate sodium salt Synonym
  • SCE 129 Synonym
  • Cefsulodin Synonym
  • Cefsulodin sodium Synonym
  • CGP 7174E Synonym
  • Monosodium cefsulodin Synonym
  • D-(-)-SCE-129 Synonym
  • Takesulin Synonym
  • Tilmapor Synonym
  • Sodium cefsulodin Synonym
  • 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, monosodium salt, [6R-[6α,7β(R*)]]- Synonym
  • Pseudomonil Synonym
  • Sulcephalosporin Synonym
  • Abbot 46811 Synonym
  • Cefomonil Synonym
  • Monaspor Synonym
  • Pyocefal Synonym
  • Ulfar Synonym
  • Pseudocef Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 555.55 g/mol CAS Common Chemistry
555.5460000000003 g/mol RDKit
555.546 g/mol RDKit
556.54 g/mol chempirical lib
Canonical SMILES [Na].O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)C(C=3C=CC=CC3)S(=O)(=O)O)C[N+]4=CC=C(C=C4)C(=O)N CAS Common Chemistry
InChI InChI=1S/C22H20N4O8S2.Na/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 CAS Common Chemistry
InChI Key InChIKey=GTZPOHRNWUTXNB-DWBVFMGKSA-N CAS Common Chemistry
Melting Point 175 °C (decomp) CAS Common Chemistry
Name Cefsulodin sodium CAS Common Chemistry
Heavy Atom Count 37 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 4 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 195.35999999999999 Ų RDKit
195.36 Ų RDKit
LogP 0.34207000000000165 RDKit
0.3421 RDKit
Molar Refractivity 132.33429999999996 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.2273 RDKit
0.23 chempirical lib
Exact Mass 555.06202488 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 555.55 g/mol. Edit any field — others recompute live.

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