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CID 67508037

PubChem CID
67508037
Structure
CID 67508037_small.png
Molecular Formula
Status
Non-live
Molecular Weight
850.8 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67508037.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(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;ethanol

2.1.2 InChI

InChI=1S/2C12H22O11.2C2H4O2.C2H6O/c2*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;2*1-2(3)4;1-2-3/h2*4-11,13-20H,1-3H2;2*1H3,(H,3,4);3H,2H2,1H3/t2*4-,5-,6-,7-,8+,9-,10+,11-,12+;;;/m11.../s1

2.1.3 InChIKey

MALJXJIEZZXOKY-SSQJGLNBSA-N

2.1.4 SMILES

CCO.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

2.2 Molecular Formula

C30H58O27

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
850.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
19
Property Name
Hydrogen Bond Acceptor Count
Property Value
27
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
850.31654657 g/mol
Property Name
Monoisotopic Mass
Property Value
850.31654657 g/mol
Property Name
Topological Polar Surface Area
Property Value
474 A^2
Property Name
Heavy Atom Count
Property Value
57
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
429
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
18
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS