
 CHEMBL3822928

578583  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822928

>  <PubChem CID>
127050829

>  <Formula>
C186H289N45O58

>  <Molecular Weight>
4083.615000

>  <IUPAC Name>


>  <XlogP>
-10.3

>  <Hydrogen Bond Donors>
55

>  <Hydrogen Bond Acceptors>
62

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC6=CN=CN6)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC6=CN=CN6)N

>  <InChI Std. ID>
InChI=1S/C186H289N45O58/c1-23-28-52-115(207-162(262)119(57-59-142(243)244)208-171(271)131(82-145(249)250)220-178(278)135(90-233)224-168(268)124(74-107-45-32-29-33-46-107)216-177(277)134(89-232)205-140(241)88-200-159(259)129(80-143(245)246)204-139(240)87-199-157(257)113(188)78-111-86-194-93-201-111)160(260)214-126(76-109-49-36-31-37-50-109)176(276)230-154(106(22)236)185(285)228-150(100(16)26-4)181(281)221-122(72-96(10)11)167(267)219-133(84-147(253)254)172(272)212-121(71-95(8)9)166(266)211-120(70-94(6)7)165(265)203-102(18)155(255)202-103(19)156(256)206-117(55-42-61-197-186(192)193)161(261)218-132(83-146(251)252)173(273)215-125(75-108-47-34-30-35-48-108)175(275)227-149(99(15)25-3)180(280)222-128(79-137(190)238)170(270)217-127(77-110-85-198-114-53-39-38-51-112(110)114)169(269)213-123(73-97(12)13)174(274)226-148(98(14)24-2)179(279)210-118(56-58-136(189)237)164(264)229-152(104(20)234)183(283)209-116(54-40-41-60-187)163(263)225-151(101(17)27-5)182(282)231-153(105(21)235)184(284)223-130(81-144(247)248)158(258)196-63-44-65-287-67-69-288-68-66-286-64-43-62-195-141(242)92-289-91-138(191)239/h29-39,45-51,53,85-86,93-106,113,115-135,148-154,198,232-236H,23-28,40-44,52,54-84,87-92,187-188H2,1-22H3,(H2,189,237)(H2,190,238)(H2,191,239)(H,194,201)(H,195,242)(H,196,258)(H,199,257)(H,200,259)(H,202,255)(H,203,265)(H,204,240)(H,205,241)(H,206,256)(H,207,262)(H,208,271)(H,209,283)(H,210,279)(H,211,266)(H,212,272)(H,213,269)(H,214,260)(H,215,273)(H,216,277)(H,217,270)(H,218,261)(H,219,267)(H,220,278)(H,221,281)(H,222,280)(H,223,284)(H,224,268)(H,225,263)(H,226,274)(H,227,275)(H,228,285)(H,229,264)(H,230,276)(H,231,282)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,192,193,197)/t98-,99-,100-,101-,102-,103-,104+,105+,106+,113-,115?,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,148-,149-,150-,151-,152-,153-,154-/m0/s1

>  <InChI Key>
CFNUHJGBPJBOFW-WCZMIMLLSA-N

