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CID 67553323

PubChem CID
67553323
Structure
CID 67553323_small.png
Molecular Formula
Status
Non-live
Molecular Weight
701.4 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67553323.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C12H22O11.C6H8O7.3Na.H3O4P/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4/h4-11,13-20H,1-3H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H3,1,2,3,4)/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;/m1...../s1

2.1.2 InChIKey

ZAAPOCAMLBWQDE-SWKHMZSWSA-N

2.1.3 SMILES

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(=O)O)C(CC(=O)O)(C(=O)O)O.OP(=O)(O)O.[Na].[Na].[Na]

2.2 Molecular Formula

C18H33Na3O22P

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
701.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
15
Property Name
Hydrogen Bond Acceptor Count
Property Value
22
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
701.08941752 g/mol
Property Name
Monoisotopic Mass
Property Value
701.08941752 g/mol
Property Name
Topological Polar Surface Area
Property Value
399 A^2
Property Name
Heavy Atom Count
Property Value
44
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
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
6
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS