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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
Structure of GADOCOLETIC ACID TRISODIUM

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

HIDE SMILES / InChI

Approval Year

Name Type Language
GADOCOLETIC ACID TRISODIUM
Common Name English
GADOLINATE(3-), ((3.BETA.,5.BETA.,12.ALPHA.)-3-(((4S)-4-(BIS(2-(BIS((CARBOXY-.KAPPA.O)METHYL)AMINO-.KAPPA.N)ETHYL)AMINO-.KAPPA.N)-4-(CARBOXY-.KAPPA.O)-1-OXOBUTYL)AMINO)-12-HYDROXYCHOLAN-24-OATO(6-))-, SODIUM (1:3)
Common Name English
GADOCOLETIC ACID TRISODIUM SALT
Common Name English
Code System Code Type Description
CAS
280776-87-6
Created by admin on Sat Dec 16 06:18:25 UTC 2023 , Edited by admin on Sat Dec 16 06:18:25 UTC 2023
PRIMARY
FDA UNII
152TZ9I43Y
Created by admin on Sat Dec 16 06:18:25 UTC 2023 , Edited by admin on Sat Dec 16 06:18:25 UTC 2023
PRIMARY
PUBCHEM
11491639
Created by admin on Sat Dec 16 06:18:25 UTC 2023 , Edited by admin on Sat Dec 16 06:18:25 UTC 2023
PRIMARY
EPA CompTox
DTXSID00182355
Created by admin on Sat Dec 16 06:18:25 UTC 2023 , Edited by admin on Sat Dec 16 06:18:25 UTC 2023
PRIMARY