Gadomelitol

Structural Information

Molecular Formula

C₂₂₈H₃₁₆Br₁₂N₃₂O₁₁₆

SMILES

C1CN(CCN(CCN(CCN1[C@@H](CCC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)NC4=C(C(=C(C(=C4Br)C(=O)N(C[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)O)[C@@H](CCC(=O)NCC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NCC(=O)NC7=C(C(=C(C(=C7Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)O)[C@@H](CCC(=O)NCC(=O)NC8=CC=C(C=C8)C(=O)NC9=CC=C(C=C9)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)O)[C@@H](CCC(=O)NCC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)O

InChI

InChI=1S/C228H316Br12N32O116/c229-161-153(217(373)265(57-109(289)177(333)193(349)125(305)73-273)58-110(290)178(334)194(350)126(306)74-274)165(233)173(166(234)154(161)218(374)266(59-111(291)179(335)195(351)127(307)75-275)60-112(292)180(336)196(352)128(308)76-276)257-149(329)53-245-209(365)89-1-25-101(26-2-89)253-213(369)93-9-17-97(18-10-93)249-145(325)49-241-141(321)37-33-105(225(381)382)261-41-43-262(106(226(383)384)34-38-142(322)242-50-146(326)250-98-19-11-94(12-20-98)214(370)254-102-27-3-90(4-28-102)210(366)246-54-150(330)258-174-167(235)155(219(375)267(61-113(293)181(337)197(353)129(309)77-277)62-114(294)182(338)198(354)130(310)78-278)162(230)156(168(174)236)220(376)268(63-115(295)183(339)199(355)131(311)79-279)64-116(296)184(340)200(356)132(312)80-280)45-47-264(108(228(387)388)36-40-144(324)244-52-148(328)252-100-23-15-96(16-24-100)216(372)256-104-31-7-92(8-32-104)212(368)248-56-152(332)260-176-171(239)159(223(379)271(69-121(301)189(345)205(361)137(317)85-285)70-122(302)190(346)206(362)138(318)86-286)164(232)160(172(176)240)224(380)272(71-123(303)191(347)207(363)139(319)87-287)72-124(304)192(348)208(364)140(320)88-288)48-46-263(44-42-261)107(227(385)386)35-39-143(323)243-51-147(327)251-99-21-13-95(14-22-99)215(371)255-103-29-5-91(6-30-103)211(367)247-55-151(331)259-175-169(237)157(221(377)269(65-117(297)185(341)201(357)133(313)81-281)66-118(298)186(342)202(358)134(314)82-282)163(231)158(170(175)238)222(378)270(67-119(299)187(343)203(359)135(315)83-283)68-120(300)188(344)204(360)136(316)84-284/h1-32,105-140,177-208,273-320,333-364H,33-88H2,(H,241,321)(H,242,322)(H,243,323)(H,244,324)(H,245,365)(H,246,366)(H,247,367)(H,248,368)(H,249,325)(H,250,326)(H,251,327)(H,252,328)(H,253,369)(H,254,370)(H,255,371)(H,256,372)(H,257,329)(H,258,330)(H,259,331)(H,260,332)(H,381,382)(H,383,384)(H,385,386)(H,387,388)/t105-,106-,107-,108-,109-,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-,177+,178+,179+,180+,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+/m0/s1

InChIKey

FUCHQQFQDBXXKB-IJBVRTRBSA-N

Compound name

(2S)-2-[4,10-bis[(1S)-4-[[2-[4-[[4-[[2-[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromoanilino]-2-oxoethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]-7-[(1S)-4-[[2-[4-[[4-[[2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromo-5-[[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]anilino]-2-oxoethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[[2-[4-[[4-[[2-[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromoanilino]-2-oxoethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 72941801