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2D Structure
Also known as: 151878-23-8, Calcium;2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate, Calciumbutrol, Chembl2107713, Dtxsid00934356, Akos030254991
Molecular Formula
C18H32CaN4O9
Molecular Weight
488.5  g/mol
InChI Key
GCLKDXFGQNCFQW-UHFFFAOYSA-L

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
2.1.2 InChI
InChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2
2.1.3 InChI Key
GCLKDXFGQNCFQW-UHFFFAOYSA-L
2.1.4 Canonical SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)C(CO)C(CO)O)CC(=O)[O-])CC(=O)[O-].[Ca+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 151878-23-8

2. Calcium;2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

3. Calciumbutrol

4. Chembl2107713

5. Dtxsid00934356

6. Akos030254991

7. Ac-31774

8. Calcium 2,2'-[7-(carboxymethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4-diyl]diacetate

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 488.5 g/mol
Molecular Formula C18H32CaN4O9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass488.1795195 g/mol
Monoisotopic Mass488.1795195 g/mol
Topological Polar Surface Area191 Ų
Heavy Atom Count32
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2