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CID 18391227

PubChem CID
18391227
Structure
CID 18391227_small.png
Molecular Formula
Status
Non-live
Molecular Weight
2761.8 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18391227.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

decaaluminum;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;oxygen(2-);tetracosaacetate

2.1.2 InChI

InChI=1S/3C12H22O11.24C2H4O2.10Al.3O/c3*13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;24*1-2(3)4;;;;;;;;;;;;;/h3*4-11,13-20H,1-3H2;24*1H3,(H,3,4);;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;10*+3;3*-2/p-24/t3*4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111...................................../s1

2.1.3 InChIKey

RGMYIXSBVXWJHF-KOSZEUIASA-A

2.1.4 SMILES

CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[O-2].[O-2].[O-2].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3]

2.2 Molecular Formula

C84H138Al10O84

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
2761.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
24
Property Name
Hydrogen Bond Acceptor Count
Property Value
84
Property Name
Rotatable Bond Count
Property Value
15
Property Name
Exact Mass
Property Value
2760.468066 g/mol
Property Name
Monoisotopic Mass
Property Value
2760.468066 g/mol
Property Name
Topological Polar Surface Area
Property Value
1530 A^2
Property Name
Heavy Atom Count
Property Value
178
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
421
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
27
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
40
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS