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CID 18640192

PubChem CID
18640192
Structure
CID 18640192_small.png
Molecular Formula
Status
Non-live
Molecular Weight
1319.8 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18640192.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C12H22O11.Bi.8H2O4S/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;;8*1-5(2,3)4/h4-11,13-20H,1-3H2;;8*(H2,1,2,3,4)/p-16/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;/m1........./s1

2.1.2 InChIKey

CILBLQYQSYKSGC-HIKVMOQLSA-A

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.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Bi]

2.2 Molecular Formula

C12H22BiO43S8-16

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1319.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
43
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
1318.71045 g/mol
Property Name
Monoisotopic Mass
Property Value
1318.71045 g/mol
Property Name
Topological Polar Surface Area
Property Value
899 A^2
Property Name
Heavy Atom Count
Property Value
64
Property Name
Formal Charge
Property Value
-16
Property Name
Complexity
Property Value
457
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
10
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS