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Substance Name: Gadocoletic Acid [INN]
RN: 280776-87-6
UNII: 152TZ9I43Y
InChIKey: NVTJTBIZBDPGPJ-RZGFXQKNSA-H

Molecular Weight

  • 1059.159
 
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Names and Synonyms

Name of Substance

  • Gadocoletic acid [INN]

Synonyms

  • B-22956
  • B22956
  • Gadocoletic acid
  • UNII-152TZ9I43Y

Systematic Name

  • Trihydrogen (3beta-(((4S)-4-(bis(2-(bis((carboxy-kappaO)methyl)amino-kappaN)ethyl)amino-kappaN)-4-(carboxy-kappaO)butanoyl)amino)-12alpha-hydroxy-5beta-cholan-24-oato(6-))gadolinate(3-)

Registry Numbers

CAS Registry Number

  • 280776-87-6

FDA UNII

  • 152TZ9I43Y

System Generated Number

  • 0280776876

Structure Descriptors

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

InChIKey

NVTJTBIZBDPGPJ-RZGFXQKNSA-H

Smiles

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])C)O)C.[Na+].[Na+].[Na+].[Gd+3]