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ChemSpider 2D Image | [2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa~4~N~1~,N~4~,N~7~,N~10~}triacetato(3-)]gadolinium | C18H31GdN4O9


  • Molecular FormulaC18H31GdN4O9
  • Average mass604.710 Da
  • Monoisotopic mass605.133179 Da
  • ChemSpider ID28533281
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Date of deprecation: 14:46, Mar 6, 2017
Reason for deprecation: Deprecate record: dative covalent bonding is not easy to understand, adds strange charges

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  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecan-1,4,7-triyl-κ4N1,N4,N7,N10}triacetato(3-)]gadolinium [German] [ACD/IUPAC Name]
[2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-κ4N1,N4,N7,N10}triacetato(3-)]gadolinium [ACD/IUPAC Name]
[2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tétraazacyclododécane-1,4,7-triyl-κ4N1,N4,N7,N10}triacétato(3-)]gadolinium [French] [ACD/IUPAC Name]
Gadolinium, [10-[(1S,2R)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10]- [ACD/Index Name]
770691-21-9 [RN]
gadobutrol; gadobutrolum
gadolinium(III) 2,2',2''-(10-((2R,3S )-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
  • Miscellaneous
    • Chemical Class:

      A gadolinium coordination entity consisting of a central Gd(<oxs>3</oxs>) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (M RI). ChEBI CHEBI:68841

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 181 Å2
Surface Tension:
Molar Volume:

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