172450-46-3

Structural Information

Molecular Formula

C₁₆₉H₂₇₄N₅₄O₄₈S₇

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@@H](C(=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)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)N[C@H](C(=O)N4)CC5=CC=CC=C5)CO)CC(C)C)CCCNC(=N)N)CC6=CC=C(C=C6)O)CCCCN)CCSC)CO)CC7=CNC=N7)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)O)C)CC8=CC=CC=C8)CCC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)O)[C@@H](C)O)[C@H](C)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CO)CCCCN)[C@@H](C)CC)[C@H](C)O)CC(=O)O

InChI

InChI=1S/C169H274N54O48S7/c1-13-84(5)126-159(264)206-111(69-125(235)236)149(254)221-131(90(11)231)163(268)219-127(85(6)14-2)164(269)223-62-33-46-122(223)158(263)200-99(41-23-27-56-172)139(244)208-113(73-225)150(255)195-103(45-32-61-188-169(182)183)140(245)212-120-80-276-275-78-118-155(260)197-101(43-30-59-186-167(178)179)135(240)193-100(42-24-28-57-173)143(248)220-130(89(10)230)162(267)215-116(134(239)189-71-124(234)217-128(87(8)228)161(266)216-121(165(270)271)81-278-277-79-119(156(261)218-126)214-153(258)112(72-224)207-133(238)96(174)38-29-58-185-166(176)177)76-273-274-77-117(211-141(246)104(51-52-123(175)233)198-145(250)107(65-91-34-17-15-18-35-91)201-132(237)86(7)191-160(265)129(88(9)229)222-157(120)262)154(259)196-98(40-22-26-55-171)137(242)205-110(68-94-70-184-82-190-94)148(253)210-114(74-226)151(256)199-105(53-63-272-12)142(247)192-97(39-21-25-54-170)136(241)203-109(67-93-47-49-95(232)50-48-93)146(251)194-102(44-31-60-187-168(180)181)138(243)202-106(64-83(3)4)144(249)209-115(75-227)152(257)204-108(147(252)213-118)66-92-36-19-16-20-37-92/h15-20,34-37,47-50,70,82-90,96-122,126-131,224-232H,13-14,21-33,38-46,51-69,71-81,170-174H2,1-12H3,(H2,175,233)(H,184,190)(H,189,239)(H,191,265)(H,192,247)(H,193,240)(H,194,251)(H,195,255)(H,196,259)(H,197,260)(H,198,250)(H,199,256)(H,200,263)(H,201,237)(H,202,243)(H,203,241)(H,204,257)(H,205,242)(H,206,264)(H,207,238)(H,208,244)(H,209,249)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,258)(H,215,267)(H,216,266)(H,217,234)(H,218,261)(H,219,268)(H,220,248)(H,221,254)(H,222,262)(H,235,236)(H,270,271)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87+,88+,89-,90-,96-,97-,98-,99-,100+,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-,131-/m0/s1

InChIKey

GVRGDWHECZKHIP-ZAGUEAMVSA-N

Compound name

(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51R,54R,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,39-bis[(1R)-1-hydroxyethyl]-22,48-bis[(1S)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-4-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid

Related CIDs

• CID 131676658