GADOBUTROL MONOHYDRATE

Details

Stereochemistry	RACEMIC
Molecular Formula	C18H31N4O9.Gd.H2O
Molecular Weight	622.73
Optical Activity	( + / - )
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

InChI

InChIKey=LAKUDJWFTFYTQQ-FXUMYAARSA-K

InChI=1S/C18H34N4O9.Gd.H2O/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);;1H2/q;+3;/p-3/t14-,15-;;/m1../s1

HIDE SMILES / InChI

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	H2O
Molecular Weight	18.0153
Charge	0
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	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:45:53 UTC 2023` Edited by `admin` on `Sat Dec 16 18:45:53 UTC 2023`
Record UNII	A84BDC25NG
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

GADOBUTROL MONOHYDRATE

Common Name

English

GADOLINIUM, (10-(2-(HYDROXY-.KAPPA.O)-3-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATO(3-)-.KAPPA.N1,.KAPPA.N4,.KAPPA.N7,.KAPPA.N10,.KAPPA.O1,.KAPPA.O4,.KAPPA.O7)-, MONOHYDRATE, (SA-8-1425362'5'-(R*,S*))-

Systematic Name

English

GADOBUTROL MONOHYDRATE [USP MONOGRAPH]

Common Name

English

Code System Code Type Description

CAS

198637-52-4

Created by admin on Sat Dec 16 18:45:54 UTC 2023 , Edited by admin on Sat Dec 16 18:45:54 UTC 2023

PRIMARY

PUBCHEM

162420745

Created by admin on Sat Dec 16 18:45:54 UTC 2023 , Edited by admin on Sat Dec 16 18:45:54 UTC 2023

PRIMARY

FDA UNII

A84BDC25NG

Created by admin on Sat Dec 16 18:45:54 UTC 2023 , Edited by admin on Sat Dec 16 18:45:54 UTC 2023

PRIMARY

Related Record Type Details


					1BJ477IO2L

GADOBUTROL

ANHYDROUS->SOLVATE

Amount:


					1BJ477IO2L

GADOBUTROL

PARENT -> SALT/SOLVATE

Amount:

Related Record Type Details


					1BJ477IO2L

GADOBUTROL

ACTIVE MOIETY

Amount: