Pd077013

Structural Information

Molecular Formula

C₁₈₈H₃₀₅N₅₅O₅₀S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)C)CO)CCCCN)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)[C@@H](C)O)[C@@H](C)CC)CCC(=O)N)CCCCN)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC2=O)CC9=CN=CN9)C(C)C)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)CCCCN)[C@@H](C)O)CC(C)C

InChI

InChI=1S/C188H305N55O50S6/c1-19-99(12)146(231-137(250)80-194)173(279)206-84-140(253)211-123(79-143(256)257)184(290)241-71-40-54-134(241)172(278)235-145(98(10)11)176(282)238-151(105(18)247)180(286)229-128-91-297-295-90-127-168(274)226-126(165(271)215-111(45-26-31-63-190)157(263)219-117(48-29-34-66-193)181(287)243-73-41-55-135(243)186(292)293)89-298-299-93-130-185(291)242-72-38-52-132(242)170(276)217-115(50-36-68-202-188(198)199)156(262)212-114(49-35-67-201-187(196)197)158(264)221-119(77-107-56-58-109(248)59-57-107)163(269)214-110(44-25-30-62-189)155(261)216-116(60-61-136(195)249)161(267)237-147(100(13)20-2)174(280)207-86-142(255)233-150(104(17)246)179(285)227-125(154(260)204-83-139(252)210-121(75-96(6)7)182(288)239-69-37-51-131(239)169(275)205-85-141(254)232-149(103(16)245)178(284)218-113(160(266)225-127)47-28-33-65-192)88-294-296-92-129(167(273)223-122(78-108-81-200-94-208-108)183(289)240-70-39-53-133(240)171(277)234-144(97(8)9)175(281)222-120(164(270)230-130)76-106-42-23-22-24-43-106)228-177(283)148(101(14)21-3)236-152(258)102(15)209-138(251)82-203-153(259)124(87-244)224-159(265)112(46-27-32-64-191)213-162(268)118(74-95(4)5)220-166(128)272/h22-24,42-43,56-59,81,94-105,110-135,144-151,244-248H,19-21,25-41,44-55,60-80,82-93,189-194H2,1-18H3,(H2,195,249)(H,200,208)(H,203,259)(H,204,260)(H,205,275)(H,206,279)(H,207,280)(H,209,251)(H,210,252)(H,211,253)(H,212,262)(H,213,268)(H,214,269)(H,215,271)(H,216,261)(H,217,276)(H,218,284)(H,219,263)(H,220,272)(H,221,264)(H,222,281)(H,223,273)(H,224,265)(H,225,266)(H,226,274)(H,227,285)(H,228,283)(H,229,286)(H,230,270)(H,231,250)(H,232,254)(H,233,255)(H,234,277)(H,235,278)(H,236,258)(H,237,267)(H,238,282)(H,256,257)(H,292,293)(H4,196,197,201)(H4,198,199,202)/t99-,100-,101-,102-,103+,104+,105+,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-,144-,145-,146-,147-,148-,149-,150-,151-/m0/s1

InChIKey

DJQZZWYKSJIYQG-TXHJLZHESA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(1R,6aR,7S,10S,13S,16S,19S,22S,25S,31S,34R,40S,46S,52S,55S,58R,63R,66S,69S,72S,78S,81S,84R,87S,93S,96S,99S)-63-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-19,55,69-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-99-benzyl-25,81-bis[(2S)-butan-2-yl]-10,13-bis(3-carbamimidamidopropyl)-31,52-bis[(1R)-1-hydroxyethyl]-72-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-87-(1H-imidazol-5-ylmethyl)-78-methyl-40,66-bis(2-methylpropyl)-a,2,8,8a,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,64,67,70,73,76,79,82,85,88,94,97-triacontaoxo-96-propan-2-yl-3a,4a,10a,11a,60,61-hexathia-1a,3,7a,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,65,68,71,74,77,80,83,86,89,95,98-triacontazahexacyclo[56.43.7.434,84.03,7.042,46.089,93]dodecahectane-6a-carbonyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 16131987