Details
Stereochemistry | ABSOLUTE |
Molecular Formula | C232H320Br12N32O116.Gd.Na |
Molecular Weight | 6552.26 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 68 / 68 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[Na+].[Gd+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C1=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(Br)C(NC(=O)CNC(=O)C2=CC=C(NC(=O)C3=CC=C(NC(=O)CNC(=O)CCC[C@H](N4CCN(CCN(CCN(CC4)[C@@H](CCCC(=O)NCC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NCC(=O)NC7=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C7Br)C([O-])=O)[C@@H](CCCC(=O)NCC(=O)NC8=CC=C(C=C8)C(=O)NC9=CC=C(C=C9)C(=O)NCC(=O)NC%10=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C%10Br)C([O-])=O)[C@@H](CCCC(=O)NCC(=O)NC%11=CC=C(C=C%11)C(=O)NC%12=CC=C(C=C%12)C(=O)NCC(=O)NC%13=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(Br)C(C(=O)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C%13Br)C([O-])=O)C([O-])=O)C=C3)C=C2)=C1Br
InChI
InChIKey=RWMJLVRMGDZCPI-PLGKFGFVSA-J
InChI=1S/C232H324Br12N32O116.Gd.Na/c233-165-157(221(377)269(61-113(293)181(337)197(353)129(309)77-277)62-114(294)182(338)198(354)130(310)78-278)169(237)177(170(238)158(165)222(378)270(63-115(295)183(339)199(355)131(311)79-279)64-116(296)184(340)200(356)132(312)80-280)261-153(333)57-249-213(369)93-13-37-105(38-14-93)257-217(373)97-21-29-101(30-22-97)253-149(329)53-245-145(325)9-1-5-109(229(385)386)265-45-47-266(110(230(387)388)6-2-10-146(326)246-54-150(330)254-102-31-23-98(24-32-102)218(374)258-106-39-15-94(16-40-106)214(370)250-58-154(334)262-178-171(239)159(223(379)271(65-117(297)185(341)201(357)133(313)81-281)66-118(298)186(342)202(358)134(314)82-282)166(234)160(172(178)240)224(380)272(67-119(299)187(343)203(359)135(315)83-283)68-120(300)188(344)204(360)136(316)84-284)49-51-268(112(232(391)392)8-4-12-148(328)248-56-152(332)256-104-35-27-100(28-36-104)220(376)260-108-43-19-96(20-44-108)216(372)252-60-156(336)264-180-175(243)163(227(383)275(73-125(305)193(349)209(365)141(321)89-289)74-126(306)194(350)210(366)142(322)90-290)168(236)164(176(180)244)228(384)276(75-127(307)195(351)211(367)143(323)91-291)76-128(308)196(352)212(368)144(324)92-292)52-50-267(48-46-265)111(231(389)390)7-3-11-147(327)247-55-151(331)255-103-33-25-99(26-34-103)219(375)259-107-41-17-95(18-42-107)215(371)251-59-155(335)263-179-173(241)161(225(381)273(69-121(301)189(345)205(361)137(317)85-285)70-122(302)190(346)206(362)138(318)86-286)167(235)162(174(179)242)226(382)274(71-123(303)191(347)207(363)139(319)87-287)72-124(304)192(348)208(364)140(320)88-288;;/h13-44,109-144,181-212,277-324,337-368H,1-12,45-92H2,(H,245,325)(H,246,326)(H,247,327)(H,248,328)(H,249,369)(H,250,370)(H,251,371)(H,252,372)(H,253,329)(H,254,330)(H,255,331)(H,256,332)(H,257,373)(H,258,374)(H,259,375)(H,260,376)(H,261,333)(H,262,334)(H,263,335)(H,264,336)(H,385,386)(H,387,388)(H,389,390)(H,391,392);;/q;+3;+1/p-4/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+;;/m0../s1
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 | C232H320Br12N32O116 |
Molecular Weight | 6372.016 |
Charge | -4 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 68 / 68 |
E/Z Centers | 15 |
Optical Activity | UNSPECIFIED |
Molecular Formula | Na |
Molecular Weight | 22.9898 |
Charge | 1 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Gadomelitol (P792, Vistarem) is a monogadolinated contrast agent for magnetic resonance imaging (MRI) that originally was developed as a blood pool agent with rapid clearance and mainly free renal elimination. Gadomelitol could provide information on the interstitial fluid pressure (negatively associated with disease-free survival in locally advanced cervical carcinoma) of cervical carcinoma xenografts. Due to its slow extravasation and high tumor residence time, gadomelitol may potentially be useful to improve characterization between benign versus malignant tumors using dynamic MRI.
Approval Year
Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 13:50:19 GMT 2023
by
admin
on
Sat Dec 16 13:50:19 GMT 2023
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Record UNII |
LF24366Z4O
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Record Status |
Validated (UNII)
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Record Version |
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-
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DTXSID00177307
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131842323
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LF24366Z4O
Created by
admin on Sat Dec 16 13:50:19 GMT 2023 , Edited by admin on Sat Dec 16 13:50:19 GMT 2023
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227622-74-4
Created by
admin on Sat Dec 16 13:50:19 GMT 2023 , Edited by admin on Sat Dec 16 13:50:19 GMT 2023
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