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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

[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

  • 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

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • 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]
Gadavist
Gadobutrol [INN] [USAN] [Wiki]
gadobutrol; gadobutrolum
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
More...

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

  • 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
      A gadolinium coordination entity consisting of a central Gd(3) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (M; RI). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68841
      A gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). ChEBI CHEBI:68841

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
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/LogP:
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
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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