Calcobutrol

Synopsis, Chemistry

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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

Calcobutrol

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 Formula	C₁₈H₃₂CaN₄O₉
Molecular Weight	488.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	488.1795195 g/mol
Monoisotopic Mass	488.1795195 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2