Gadolinium, aqua[rel-(5R,11S)-5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-, hydrate (1:?), (TPS-9-156428397)-

CAS Registry Number®

122795-43-1

CAS Name

Gadolinium, aqua[rel-(5R,11S)-5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-, hydrate (1:?), (TPS-9-156428397)-

Molecular Formula

C16H28GdN5O9.xH2O

Cite this Page

Gadolinium, aqua[rel-(5R,11S)-5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-, hydrate (1:?), (TPS-9-156428397)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=122795-43-1 (retrieved 2024-11-22) (CAS RN: 122795-43-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H29N5O8.Gd.2H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;2*1H2/q;+3;;/p-3

InChIKey

InChIKey=OJISUAHWVIGHQC-UHFFFAOYSA-K

SMILES

[OH2][Gd+3]1234567[N](CC[N]1(CC(NC)=O2)CC(=O)[O-]3)(CC[N]4(CC(NC)=O5)CC(=O)[O-]6)CC(=O)[O-]7.O

Canonical SMILES

O=C1[O-][Gd+3]234567(O=C(NC)C[N]7(C1)CC[N]6(CC(=O)[O-]2)CC[N]5(CC(=O)[O-]3)CC(=O4)NC)[OH2].O

Other Names for this Substance

  • Gadolinium, aqua[rel-(5R,11S)-5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-, hydrate (1:?), (TPS-9-156428397)-
  • Gadolinium, aqua[5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-, hydrate
  • Gadolinium, aqua[rel-(5R,11S)-5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-, hydrate, (TPS-9-156428397)-
  • 2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-, gadolinium complex
  • Gadodiamide hydrate

CAS INSIGHTSTM
Targeted protein degrader structure, illustration