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54182-58-0 molecular structure
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octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(peroxol) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide

ChemBase ID: 177952
Molecular Formular: C12H86Al16O75S8
Molecular Mass: 2118.990848
Monoisotopic Mass: 2117.77273533
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@](O[C@@H]1COS(=O)(=O)[O-])(COS(=O)(=O)[O-])O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO
Canonical SMILES:
[O-]S(=O)(=O)OC[C@@]1(O[C@H]2O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@@H]([C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-].OO.OO.OO.OO.OO.OO.OO.OO.[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2]
InChI:
InChI=1S/C12H22O35S8.16Al.8H2O2.24H2O/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;;;;;;;;;;;;;;;;;8*1-2;;;;;;;;;;;;;;;;;;;;;;;;/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);;;;;;;;;;;;;;;;;8*1-2H;24*1H2/q;16*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-32/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................................/s1
InChIKey:
HGHJCSRBYSDFRU-PIPKHVHYSA-A

Cite this record

CBID:177952 http://www.chembase.cn/molecule-177952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(peroxol) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide
IUPAC Traditional name
octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(hydrogen peroxide) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide
Synonyms
Sucrose Octasulfate Aluminium Salt
Antepsin
Carafate
Citogel
Hexagastron
Keal
Succosa
Sucralfin
Sucrate
Sugast
Sulcrate
Ulcar
Ulcerlmin
Ulcermin
Ulcogant
Urbal
Venter
Sucralfate
CAS Number
54182-58-0
PubChem SID
164233862
PubChem CID
0

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S692350 external link Add to cart
PubChem 0 external link
Data Source Data ID Price
TRC
S692350 external link Add to cart Please log in.
Data Source Data ID
PubChem 0 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4187863  H Acceptors 27 
H Donor LogD (pH = 5.5) -23.100128 
LogD (pH = 7.4) -23.10014  Log P -4.0889487 
Molar Refractivity 139.7349 cm3 Polarizability 68.37062 Å3
Polar Surface Area 559.13 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Powder expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S692350 external link
An inhibitor of peptic hydrolysis and stomach acidity. Used as an antiulcerative.

REFERENCES

REFERENCES

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  • • Mayberr, J.F., et al.: Brit. J. Clin. Pract., 32, 291 (1978)
  • • Brogden, R.N., et al.: Drugs, 27, 194 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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