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Sucralfate
CAS: 54182-58-0 | C12H54Al16O75S8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54182-58-0
Molecular Formula:
C12H54Al16O75S8
Molecular Mass:
2086.74 g/mol
Names and Synonyms:
Sucralfate
Aluminum, hexadeca-μ-hydroxytetracosahydroxy[μ8-[[1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl α-D-glucopyranoside tetrakis(sulfato-κO′)](8-)]]hexadeca-
Hexadeca-μ-hydroxytetracosahydroxy[μ8-[[1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl α-D-glucopyranoside tetrakis(sulfato-κO′)](8-)]]hexadecaaluminum
Sucralfate
Ulcerlmin
Antepsin
Ulcogant
Urbal
Carafate
Venter
Ulcar
Succosa
Sulcrate
Sucralfin
Sugast
Hexagastron
Citogel
Keal
Sucrate
Ulcermin
Sucralafate
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 2086.74 g/mol | CAS Common Chemistry |
| 2086.7370000000014 g/mol | RDKit | |
| 2085.5223343079933 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 306.64460000000093 | RDKit |
