Gadolinate(3-), [[(4R)-4-[bis[(carboxy-κO)methyl]amino-κN]-6,9-bis[(carboxy-κO)methyl]-1-[(4,4-diphenylcyclohexyl)oxy]-1-hydroxy-2-oxa-6,9-diaza-1-phosphaundecan-11-oic acid-κN6,κN9,κO11] 1-oxidato(6-)]-, sodium (1:3), (SA-8-11252634)-

CAS Registry Number®

193901-90-5
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CAS Name

Gadolinate(3-), [[(4R)-4-[bis[(carboxy-κO)methyl]amino-κN]-6,9-bis[(carboxy-κO)methyl]-1-[(4,4-diphenylcyclohexyl)oxy]-1-hydroxy-2-oxa-6,9-diaza-1-phosphaundecan-11-oic acid-κN6,κN9,κO11] 1-oxidato(6-)]-, sodium (1:3), (SA-8-11252634)-

Molecular Formula

C33H38GdN3O14P.3Na

Cite this Page

Gadolinate(3-), [[(4R)-4-[bis[(carboxy-κO)methyl]amino-κN]-6,9-bis[(carboxy-κO)methyl]-1-[(4,4-diphenylcyclohexyl)oxy]-1-hydroxy-2-oxa-6,9-diaza-1-phosphaundecan-11-oic acid-κN6,κN9,κO11] 1-oxidato(6-)]-, sodium (1:3), (SA-8-11252634)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=193901-90-5 (retrieved 2024-04-25) (CAS RN: 193901-90-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H44N3O14P.Gd.3Na/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;+3;3*+1/p-6

InChIKey

InChIKey=XGOSYNSWSRUASG-UHFFFAOYSA-H

SMILES

C(OP(OC1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3)(=O)[O-])C4[N]56[Gd+3]789%10([N](C4)(CC[N]7(CC(=O)[O-]8)CC(=O)[O-]9)CC(=O)[O-]%10)([O-]C(=O)C5)[O-]C(=O)C6.[Na+]

Canonical SMILES

[Na+].O=C1[O-][Gd+3]234567[O-]C(=O)C[N]7(C1)CC[N]6(CC(=O)[O-]2)CC(COP(=O)([O-])OC8CCC(C=9C=CC=CC9)(C=%10C=CC=CC%10)CC8)[N]5(CC(=O)[O-]3)CC(=O)[O-]4

Other Names for this Substance

  • Gadolinate(3-), [[(4R)-4-[bis[(carboxy-κO)methyl]amino-κN]-6,9-bis[(carboxy-κO)methyl]-1-[(4,4-diphenylcyclohexyl)oxy]-1-hydroxy-2-oxa-6,9-diaza-1-phosphaundecan-11-oic acid-κN6,κN9,κO11] 1-oxidato(6-)]-, sodium (1:3), (SA-8-11252634)-
  • Gadolinate(3-), [[(4R)-4-[bis[(carboxy-κO)methyl]amino-κN]-6,9-bis[(carboxy-κO)methyl]-1-[(4,4-diphenylcyclohexyl)oxy]-1-hydroxy-2-oxa-6,9-diaza-1-phosphaundecan-11-oic acid-κN6,κN9,κO11] 1-oxidato(6-)]-, trisodium, (SA-8-11252634)-
  • Gadofosveset trisodium
  • Vasovist
  • MS 325

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