
 CHEMBL2370914

550551  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370914

>  <PubChem CID>
73345508

>  <Formula>
C170H286N44O50

>  <Molecular Weight>
3746.416000

>  <IUPAC Name>


>  <XlogP>
-15.8

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
57

>  <Canonical SMILES>
CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C170H286N44O50/c1-24-28-45-100(188-141(238)101(46-32-37-68-171)189-145(242)106(51-42-73-183-168(180)181)194-158(255)118(77-90(11)12)209-166(263)169(22,83-91(13)14)213-162(259)120(79-99-85-182-86-184-99)205-159(256)119(186-97(21)215)78-98-43-30-29-31-44-98)153(250)210-136(94(18)26-3)165(262)201-114(59-67-133(231)232)154(251)211-137(95(19)27-4)164(261)200-113(58-66-132(229)230)151(248)192-102(47-33-38-69-172)142(239)195-107(52-60-124(176)216)147(244)199-111(56-64-130(225)226)149(246)191-103(48-34-39-70-173)143(240)197-110(55-63-129(223)224)148(245)190-104(49-35-40-71-174)144(241)198-112(57-65-131(227)228)150(247)196-108(53-61-127(219)220)140(237)185-96(20)139(236)187-109(54-62-128(221)222)152(249)206-122(81-126(178)218)161(258)207-121(80-125(177)217)160(257)193-105(50-36-41-72-175)146(243)202-115(74-87(5)6)155(252)203-116(75-88(7)8)156(253)204-117(76-89(9)10)157(254)208-123(82-134(233)234)163(260)214-170(23,84-92(15)16)167(264)212-135(138(179)235)93(17)25-2/h29-31,43-44,85-96,100-123,135-137H,24-28,32-42,45-84,171-175H2,1-23H3,(H2,176,216)(H2,177,217)(H2,178,218)(H2,179,235)(H,182,184)(H,185,237)(H,186,215)(H,187,236)(H,188,238)(H,189,242)(H,190,245)(H,191,246)(H,192,248)(H,193,257)(H,194,255)(H,195,239)(H,196,247)(H,197,240)(H,198,241)(H,199,244)(H,200,261)(H,201,262)(H,202,243)(H,203,252)(H,204,253)(H,205,256)(H,206,249)(H,207,258)(H,208,254)(H,209,263)(H,210,250)(H,211,251)(H,212,264)(H,213,259)(H,214,260)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,180,181,183)/t93-,94-,95-,96-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,135-,136-,137-,169-,170-/m0/s1

>  <InChI Key>
IAAMNKXTRURGAJ-DJWHVNDNSA-N

