chempirical

Gadoterate meglumine

C23H42GdN5O13CAS 92943-93-6753.86 g/mol

Open in Covalent MOL file
NHOHOHOHOHOHOO−NNOO−NOOHNOO−Gd3+
AlcoholCarboxylic acidSecondary amineTertiary amine

Properties

Molecular formula
C23H42GdN5O13
Molar mass
753.86 g/mol
Exact mass
754.2020 Da
logP
-9.82Crippen estimate
Polar surface area
283.8 Ų
H-bond donors / acceptors
7 / 17
Rotatable bonds
14
Stereocentres
S, R, R, Rin SMILES atom order

Identifiers

CAS number
92943-93-6
SMILES
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
InChIKey
RYHQMKVRYNEBNJ-BMWGJIJESA-K
InChI
InChI=1S/C16H28N4O8.C7H17NO5.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]gadolinate(1-) (1:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]gadolinate(1-)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]gadolinate(1-)
  • 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
  • Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-, hydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
  • 1,4,7,10-Tetraazacyclododecane, D-glucitol deriv.
  • Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
  • Gadolinium-DOTA meglumine
  • Gd-DOTA meglumine
  • Dotarem
  • Magnescope
  • P 449

Work with Gadoterate meglumine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Magnevist86050-77-398 % similar Gadoteric acid72573-82-155 % similar Gd-dtpa80529-93-754 % similar Gadobutrol138071-82-654 % similar Meglumine6284-40-849 % similar Gadodiamide131410-48-547 % similar Disodium ethylenediaminetetraacetate139-33-345 % similar Trisodium edta150-38-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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