Details
Stereochemistry | ABSOLUTE |
Molecular Formula | C41H60N4O14.Gd.3Na |
Molecular Weight | 1059.15 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 11 / 11 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[Na+].[Na+].[Na+].[Gd+3].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)NC(=O)CC[C@H](N(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O)C([O-])=O)[C@H](C)CCC([O-])=O
InChI
InChIKey=NVTJTBIZBDPGPJ-RZGFXQKNSA-H
InChI=1S/C41H66N4O14.Gd.3Na/c1-24(4-11-34(48)49)28-7-8-29-27-6-5-25-18-26(12-13-40(25,2)30(27)19-32(46)41(28,29)3)42-33(47)10-9-31(39(58)59)45(16-14-43(20-35(50)51)21-36(52)53)17-15-44(22-37(54)55)23-38(56)57;;;;/h24-32,46H,4-23H2,1-3H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;+3;3*+1/p-6/t24-,25-,26+,27+,28-,29+,30+,31+,32+,40+,41-;;;;/m1..../s1
Molecular Formula | Gd |
Molecular Weight | 157.25 |
Charge | 3 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | C41H60N4O14 |
Molecular Weight | 832.9335 |
Charge | -6 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 11 / 11 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
Molecular Formula | Na |
Molecular Weight | 22.9898 |
Charge | 1 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Gadocoletic acid (also Gadoletic acid trisodium salt, or B22956/1) is a magnetic resonance contrast agent. Based on results from animal imaging experiments and pharmacokinetic data it was suggested that gadocoletic acid trisodium salt has strong potential for clinical use in Magnetic Resonance Coronary Angiography and Myocardial Perfusion Imaging. The small molecules of gadocoletic acid are bound after injection to large human serum albumin molecules in coronary vessels with the result of high vessel/muscle contrast. The ability of B229563− (anion) to bind to more than one site on the albumin molecule allows a positive correlation between dose and blood relaxation rate enhancement at doses higher than 0.05 mmol/kg, the dose that produces roughly a total plasma concentration equimolar to the albumin concentration at equilibrium distribution. Gadocoletic acid is thought to be highly efficacious in inversion recovery-prepared 3D gradient-recalled echo, navigator echo-gated coronary angiography in humans already at doses below 0.1 mmol/kg.
Approval Year
Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 06:18:25 GMT 2023
by
admin
on
Sat Dec 16 06:18:25 GMT 2023
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Record UNII |
152TZ9I43Y
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Record Status |
Validated (UNII)
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Record Version |
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-
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280776-87-6
Created by
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152TZ9I43Y
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11491639
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DTXSID00182355
Created by
admin on Sat Dec 16 06:18:25 GMT 2023 , Edited by admin on Sat Dec 16 06:18:25 GMT 2023
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Related Record | Type | Details | ||
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PARENT -> SALT/SOLVATE |
Related Record | Type | Details | ||
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ACTIVE MOIETY |