chempirical

Gadobutrol

C18H31GdN4O9CAS 138071-82-6604.72 g/mol

Open in Covalent MOL file
OO−NNOO−NOHOHHONOO−Gd3+
AlcoholCarboxylic acidTertiary amine

Properties

Molecular formula
C18H31GdN4O9
Molar mass
604.72 g/mol
Exact mass
605.1332 Da
logP
-7.83Crippen estimate
Polar surface area
194.0 Ų
H-bond donors / acceptors
3 / 13
Rotatable bonds
10
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
138071-82-6
SMILES
O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@@H](CO)[C@@H](O)CO)CCN(CC(=O)[O-])CC1.[Gd+3]
InChIKey
ZPDFIIGFYAHNSK-ZCTZICQLNA-K
InChI
InChI=1/C18H34N4O9.Gd/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;+3/p-3/t14-,15-;/s2

Weigh it out

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

Names and synonyms

7 names
  • Gadolinium, [rel-10-[(2R,3S)-2-(hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, (SA-8-1425362′5′)-
  • Gadolinium, [10-[2-(hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, [SA-8-1425362′5′-(R*,S*)]-
  • (SA-8-1425362′5′)-[rel-10-[(2R,3S)-2-(Hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]gadolinium
  • Gadovist
  • ZK 135079
  • Gadograf
  • Protovist

Work with Gadobutrol

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

Gadoterate meglumine92943-93-654 % similar Magnevist86050-77-353 % similar Gadoteric acid72573-82-151 % similar Gadoteridol120066-54-851 % similar Gd-dtpa80529-93-750 % similar Trisodium hedta139-89-943 % similar Pentasodium pentetate140-01-243 % similar Magnesium disodium edta14402-88-140 % similar

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

Elsewhere

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