Molecule

ID:134336

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆₀Al₁₆O₇₅S₈
Molecular Mass
2080.773708
Exact Mass
2079.5692845
Charge
0
InChI
InChI=1S/C11H20O35S8.16Al.40H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;;;;;;;;;40*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1
InChIKey
JTZPPHUZZDKEOC-RBQAPOGLSA-A
Canonic Smiles
[O-]S(=O)(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])O[C@]1(COS(=O)(=O)[O-])O[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O
Calculated Properties
JChem
Acid pKa
-3.4521446
H Acceptors
27
H Donor
0
LogD (pH = 5.5)
-22.834019
LogD (pH = 7.4)
-22.834028
Log P
-3.8228378
Molar Refractivity
134.8023
Polarizability
66.61927
Polar Surface Area
559.13
Rotatable Bonds
20
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
No Data Available
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Bioactivity
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