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Details

Stereochemistry RACEMIC
Molecular Formula C18H31N4O9.Ca.H
Molecular Weight 488.546
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCOBUTROL

SMILES

[H+].[Ca++].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

InChI

InChIKey=GCLKDXFGQNCFQW-CTHHTMFSSA-L
InChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2/t14-,15-;/m1./s1

HIDE SMILES / InChI
Calcobutrol, is a new macrocyclic polyhydroxylated gadolinium chelate derivative which can be used as a contrast agent for Magnetic Resonance Imaging (MRI) and component of Gadavist. Gadavist is a gadolinium-based contrast agent indicated for intravenous use in diagnostic MRI in adults and children (2 years of age and older) to detect and visualize areas with disrupted blood brain barrier (BBB) and/or abnormal vascularity of the central nervous system

Approval Year

PubMed

PubMed

TitleDatePubMed
Synthesis and Structure of a New Macrocyclic Polyhydroxylated Gadolinium Chelate Used as a Contrast Agent for Magnetic Resonance Imaging.
1997 Dec 17
Patents

Patents

Name Type Language
CALCOBUTROL
INN  
INN  
Official Name English
CALCIUM HYDROGEN 10-((1RS,2SR)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATE
Systematic Name English
1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETIC ACID, 10-(2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-, CALCIUM SALT (1:1), (R*,S*)-(±)-
Common Name English
CALCIUMBUTROL
Common Name English
calcobutrol [INN]
Common Name English
Code System Code Type Description
INN
7733
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
SMS_ID
300000036852
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
NCI_THESAURUS
C80920
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
FDA UNII
J1A8830GE7
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
CAS
151878-23-8
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
ChEMBL
CHEMBL2111181
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
PUBCHEM
76967066
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
EPA CompTox
DTXSID00934356
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Fri Dec 15 16:13:43 GMT 2023 , Edited by admin on Fri Dec 15 16:13:43 GMT 2023
CONCEPT Industrial Aid