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Molecule

Sucralfate

CAS: 54182-58-0 · C12H54Al16O75S8

2D Structure

3D Structure

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Basic Information

CAS Registry Number
54182-58-0
Molecular Formula
C12H54Al16O75S8
Molecular Mass
2086.74 g/mol

Identifiers

CAS Registry Number

54182-58-0

SMILES

O=S(=O)([O-])OC[C@H]1O[C@@](COS(=O)(=O)[O-])(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]

InChI Key

DTULOKYBGCTCFP-QRLOXDDHSA-A

InChI

InChI=1S/C12H22O35S8.16Al.40H2O/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;;;;;;;;;40*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1

Names and Synonyms

  • Sucralfate Common Name
  • Aluminum, hexadeca-μ-hydroxytetracosahydroxy[μ8-[[1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl α-D-glucopyranoside tetrakis(sulfato-κO′)](8-)]]hexadeca- Synonym
  • Hexadeca-μ-hydroxytetracosahydroxy[μ8-[[1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl α-D-glucopyranoside tetrakis(sulfato-κO′)](8-)]]hexadecaaluminum Synonym
  • Sucralfate Synonym
  • Ulcerlmin Synonym
  • Antepsin Synonym
  • Ulcogant Synonym
  • Urbal Synonym
  • Carafate Synonym
  • Venter Synonym
  • Ulcar Synonym
  • Succosa Synonym
  • Sulcrate Synonym
  • Sucralfin Synonym
  • Sugast Synonym
  • Hexagastron Synonym
  • Citogel Synonym
  • Keal Synonym
  • Sucrate Synonym
  • Ulcermin Synonym
  • Sucralafate Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 2086.74 g/mol CAS Common Chemistry
2086.7370000000014 g/mol RDKit
2086.737 g/mol RDKit
2183.449 g/mol chempirical lib
Canonical SMILES O=S(=O)(OCC1OC(OC2(OC(COS(=O)(=O)[O-][Al+3]3([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]3)C(OS(=O)(=O)[O-][Al+3]4([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]4)C2OS(=O)(=O)[O-][Al+3]5([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]5)COS(=O)(=O)[O-][Al+3]6([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]6)C(OS(=O)(=O)[O-][Al+3]7([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]7)C(OS(=O)(=O)[O-][Al+3]8([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]8)C1OS(=O)(=O)[O-][Al+3]9([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]9)[O-][Al+3]%10([OH-])[OH-][Al+3]([OH-])([OH-])[OH-]%10 CAS Common Chemistry
InChI InChI=1S/C12H22O35S8.16Al.40H2O/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;;;;;;;;;40*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1 CAS Common Chemistry
InChI Key InChIKey=DTULOKYBGCTCFP-QRLOXDDHSA-A CAS Common Chemistry
Name Sucralfate CAS Common Chemistry
Heavy Atom Count 111 RDKit
Hydrogen Bond Acceptors 75 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 21 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 1759.13 Ų RDKit
LogP -22.684399999999993 RDKit
-22.6844 RDKit
Molar Refractivity 306.64460000000093 cm³/mol RDKit
Ring Count 2 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 2085.5223343079933 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 = 2086.74 g/mol. Edit any field — others recompute live.

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