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CID 22845513

PubChem CID
22845513
Structure
CID 22845513_small.png
Molecular Formula
Status
Non-live
Molecular Weight
417.38 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22845513.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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;1-hydroxypropan-2-olate

2.1.2 InChI

InChI=1S/C12H22O11.C3H7O2/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;1-3(5)2-4/h4-11,13-20H,1-3H2;3-4H,2H2,1H3/q;-1/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1

2.1.3 InChIKey

ZOGCGGNMERTMLH-AKSHDPDZSA-N

2.1.4 SMILES

CC(CO)[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

2.2 Molecular Formula

C15H29O13-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
417.38 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
9
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
417.16081598 g/mol
Property Name
Monoisotopic Mass
Property Value
417.16081598 g/mol
Property Name
Topological Polar Surface Area
Property Value
233 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
416
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
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

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