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    2D Structure
    Also known as: Ex-a7878, 2805997-46-8
    Molecular Formula
    C192H289N47O61
    Molecular Weight
    4232  g/mol
    InChI Key
    MEDXQFAHWBMVIM-YIUAJOCSSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    18-[[4-[[2-[[(2R)-1-[[2-[[(2R)-1-[[2-[[2-[[(5R)-5-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[1-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]cyclobutanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
    2.1.2 InChI
    InChI=1S/C192H289N47O61/c1-12-103(6)157(186(295)221-122(170(279)227-134(83-113-88-203-119-48-34-33-47-117(113)119)177(286)223-128(77-101(2)3)173(282)219-126(66-70-153(261)262)172(281)232-140(97-242)183(292)210-104(7)160(197)269)51-37-40-75-201-146(252)90-205-147(253)91-206-165(274)138(95-240)215-149(255)93-208-166(275)139(96-241)214-148(254)92-204-144(250)68-64-127(189(298)299)213-145(251)53-31-23-21-19-17-15-13-14-16-18-20-22-24-32-54-151(257)258)237-181(290)132(79-109-43-27-25-28-44-109)226-179(288)136(86-155(265)266)228-168(277)120(49-35-38-73-193)216-162(271)106(9)211-161(270)105(8)212-167(276)123(52-41-76-202-191(198)199)217-171(280)125(65-69-152(259)260)220-178(287)135(85-154(263)264)229-174(283)129(78-102(4)5)222-175(284)130(81-111-55-59-115(247)60-56-111)224-169(278)121(50-36-39-74-194)218-184(293)141(98-243)233-176(285)131(82-112-57-61-116(248)62-58-112)225-180(289)137(87-156(267)268)230-185(294)142(99-244)234-188(297)159(108(11)246)238-182(291)133(80-110-45-29-26-30-46-110)231-187(296)158(107(10)245)236-150(256)94-207-164(273)124(63-67-143(196)249)235-190(300)192(71-42-72-192)239-163(272)118(195)84-114-89-200-100-209-114/h25-30,33-34,43-48,55-62,88-89,100-108,118,120-142,157-159,203,240-248H,12-24,31-32,35-42,49-54,63-87,90-99,193-195H2,1-11H3,(H2,196,249)(H2,197,269)(H,200,209)(H,201,252)(H,204,250)(H,205,253)(H,206,274)(H,207,273)(H,208,275)(H,210,292)(H,211,270)(H,212,276)(H,213,251)(H,214,254)(H,215,255)(H,216,271)(H,217,280)(H,218,293)(H,219,282)(H,220,287)(H,221,295)(H,222,284)(H,223,286)(H,224,278)(H,225,289)(H,226,288)(H,227,279)(H,228,277)(H,229,283)(H,230,294)(H,231,296)(H,232,281)(H,233,285)(H,234,297)(H,235,300)(H,236,256)(H,237,290)(H,238,291)(H,239,272)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,298,299)(H4,198,199,202)/t103-,104+,105-,106-,107+,108+,118-,120-,121-,122+,123-,124-,125-,126+,127?,128+,129-,130+,131-,132-,133-,134+,135-,136-,137-,138+,139+,140+,141-,142-,157-,158-,159-/m0/s1
    2.1.3 InChI Key
    MEDXQFAHWBMVIM-YIUAJOCSSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C7(CCC7)NC(=O)C(CC8=CNC=N8)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C7(CCC7)NC(=O)[C@H](CC8=CNC=N8)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ex-a7878

    2. 2805997-46-8

    2.3 Create Date
    2023-07-20
    3 Chemical and Physical Properties
    Molecular Weight 4232 g/mol
    Molecular Formula C192H289N47O61
    XLogP3-14.1
    Hydrogen Bond Donor Count62
    Hydrogen Bond Acceptor Count66
    Rotatable Bond Count149
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1760
    Heavy Atom Count300
    Formal Charge0
    Complexity10100
    Isotope Atom Count0
    Defined Atom Stereocenter Count32
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1