CID 22840574
PubChem CID
22840574
Structure
Molecular Formula
Status
Non-live
Molecular Weight
453.3 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
calcium;(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;dichloride
InChI=1S/C12H22O11.Ca.2ClH/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;;;/h4-11,13-20H,1-3H2;;2*1H/q;+2;;/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;/m1.../s1
OHUAEUDFKVEAQX-VQNFKRBLSA-L
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.[Cl-].[Cl-].[Ca+2]
C12H22CaCl2O11
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
453.3 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
452.0165078 g/mol
Property Name
Monoisotopic Mass
Property Value
452.0165078 g/mol
Property Name
Topological Polar Surface Area
Property Value
190 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
395
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS