CALCOBUTROL

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 Search

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

Molecular Formula	H
Molecular Weight	1.0079
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C18H31N4O9
Molecular Weight	447.4601
Charge	-3
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2011/201277Orig1s000ChemR.pdf | https://worldwide.espacenet.com/publicationDetails/biblio?DB=EPODOC&II=0&ND=3&adjacent=true&locale=en_EP&FT=D&date=19910925&CC=EP&NR=0448191A1&KC=A1 | https://www.ncbi.nlm.nih.gov/pubmed/11670244 | https://www.accessdata.fda.gov/drugsatfda_docs/nda/2011/201277Orig1s000ChemR.pdf

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

Originator

Approval Year

PubMed

Title	Date	PubMed
Synthesis and Structure of a New Macrocyclic Polyhydroxylated Gadolinium Chelate Used as a Contrast Agent for Magnetic Resonance Imaging.	1997 Dec 17	11670244

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:13:43 GMT 2023` Edited by `admin` on `Fri Dec 15 16:13:43 GMT 2023`
Record UNII	J1A8830GE7
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

CALCOBUTROL

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