GADOQUATRANE

Details

Stereochemistry	MIXED
Molecular Formula	C81H128N24O32.4Gd
Molecular Weight	2579.02
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 4
E/Z Centers	0
Charge	0
Stereo Comments	SEE NOTE

SHOW SMILES / InChI

Structure Search

SMILES

[Gd+3].[Gd+3].[Gd+3].[Gd+3].CC(N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)C(C)N2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)(CNC(=O)CNC(=O)C(C)N3CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC3)CNC(=O)CNC(=O)C(C)N4CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC4

InChI

InChIKey=HGIZCBUSWUYZEQ-UHFFFAOYSA-B

InChI=1S/C81H140N24O32.4Gd/c1-57(102-29-21-94(45-69(118)119)13-5-90(41-65(110)111)6-14-95(22-30-102)46-70(120)121)77(134)82-37-61(106)86-53-81(54-87-62(107)38-83-78(135)58(2)103-31-23-96(47-71(122)123)15-7-91(42-66(112)113)8-16-97(24-32-103)48-72(124)125,55-88-63(108)39-84-79(136)59(3)104-33-25-98(49-73(126)127)17-9-92(43-67(114)115)10-18-99(26-34-104)50-74(128)129)56-89-64(109)40-85-80(137)60(4)105-35-27-100(51-75(130)131)19-11-93(44-68(116)117)12-20-101(28-36-105)52-76(132)133;;;;/h57-60H,5-56H2,1-4H3,(H,82,134)(H,83,135)(H,84,136)(H,85,137)(H,86,106)(H,87,107)(H,88,108)(H,89,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133);;;;/q;4*+3/p-12

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	C81H128N24O32
Molecular Weight	1950.0246
Charge	-12
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	0 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:05:20 UTC 2023` Edited by `admin` on `Sat Dec 16 19:05:20 UTC 2023`
Record UNII	OZG7J613HK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

GADOQUATRANE

Official Name

English

gadoquatrane [INN]

Common Name

English

(.MU.4-((10,10'-((2,2-BIS(((2-((1-(OXO-.KAPPA.O)-2-(4,7,10-TRIS((CARBOXY-.KAPPA.O)METHYL)-1,4,7,10-TETRAAZACYCLODODEC-1-YL-.KAPPA.N1,.KAPPA.N4,.KAPPA.N7,.KAPPA.N10)PROPYL)AMINO)ACETYL)AMINO)METHYL)-1,3-PROPANEDIYL)BIS(IMINO(2-OXO-2,1-ETHANEDIYL)IMINO(1-M

Systematic Name

English

GADOLINIUM, (.MU.4-((10,10'-((2,2-BIS(((2-((1-(OXO-.KAPPA.O)-2-(4,7,10-TRIS((CARBOXY-.KAPPA.O)METHYL)-1,4,7,10-TETRAAZACYCLODODEC-1-YL-.KAPPA.N1,.KAPPA.N4,.KAPPA.N7,.KAPPA.N10)PROPYL)AMINO)ACETYL)AMINO)METHYL)-1,3-PROPANEDIYL)BIS(IMINO(2-OXO-2,1-ETHANEDI

Systematic Name

English

TETRAGADOLINIUM (4,10-BIS(CARBOXYLATOMETHYL)-7-(3,6,12,15-TETRAOXO-16-(4,7,10-TRIS-(CARBOXYLATOMETHYL)-1,4,7,10-TETRAAZACYCLODODECAN-1-YL)-9,9-BIS(((((2-(4,7,10-TRIS-(CARBOXYLATOMETHYL)-1,4,7,10-TETRAAZACYCLODODECAN-1-YL)PROPANOYL)AMINO)ACETYL)-AMINO)MET

Systematic Name

English

Code System Code Type Description

SMS_ID

300000040749