| 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 |
MOL RATIO
1 MOL RATIO (average) |
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | Na |
| Molecular Weight | 22.98976928 |
| Charge | 1 |
| Count |
MOL RATIO
1 MOL RATIO (average) |
| 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 |
MOL RATIO
1 MOL RATIO (average) |
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 68 / 68 |
| E/Z Centers | 15 |
| Optical Activity | UNSPECIFIED |
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.
