
 CHEMBL3823976

568573  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823976

>  <PubChem CID>
127052645

>  <Formula>
C183H284N44O57

>  <Molecular Weight>
4012.536000

>  <IUPAC Name>


>  <XlogP>
-10.5

>  <Hydrogen Bond Donors>
54

>  <Hydrogen Bond Acceptors>
61

>  <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)NCCOCCOCCOCCOCCC(=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)NCCOCCOCCOCCOCCC(=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/C183H284N44O57/c1-23-28-50-113(203-159(257)117(55-57-139(238)239)204-168(266)129(82-142(244)245)216-175(273)133(90-229)220-165(263)122(74-105-43-32-29-33-44-105)212-174(272)132(89-228)201-138(237)88-196-156(254)127(80-140(240)241)200-137(236)87-195-154(252)111(185)78-109-86-191-91-197-109)157(255)210-124(76-107-47-36-31-37-48-107)173(271)226-151(104(22)232)182(280)224-147(98(16)26-4)178(276)217-120(72-94(10)11)164(262)215-131(84-144(248)249)169(267)208-119(71-93(8)9)163(261)207-118(70-92(6)7)162(260)199-100(18)152(250)198-101(19)153(251)202-115(53-42-60-193-183(189)190)158(256)214-130(83-143(246)247)170(268)211-123(75-106-45-34-30-35-46-106)172(270)223-146(97(15)25-3)177(275)218-126(79-136(188)235)167(265)213-125(77-108-85-194-112-51-39-38-49-110(108)112)166(264)209-121(73-95(12)13)171(269)222-145(96(14)24-2)176(274)206-116(54-56-134(186)233)161(259)225-149(102(20)230)180(278)205-114(52-40-41-59-184)160(258)221-148(99(17)27-5)179(277)227-150(103(21)231)181(279)219-128(81-141(242)243)155(253)192-61-63-282-65-67-284-69-68-283-66-64-281-62-58-135(187)234/h29-39,43-49,51,85-86,91-104,111,113-133,145-151,194,228-232H,23-28,40-42,50,52-84,87-90,184-185H2,1-22H3,(H2,186,233)(H2,187,234)(H2,188,235)(H,191,197)(H,192,253)(H,195,252)(H,196,254)(H,198,250)(H,199,260)(H,200,236)(H,201,237)(H,202,251)(H,203,257)(H,204,266)(H,205,278)(H,206,274)(H,207,261)(H,208,267)(H,209,264)(H,210,255)(H,211,268)(H,212,272)(H,213,265)(H,214,256)(H,215,262)(H,216,273)(H,217,276)(H,218,275)(H,219,279)(H,220,263)(H,221,258)(H,222,269)(H,223,270)(H,224,280)(H,225,259)(H,226,271)(H,227,277)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,193)/t96-,97-,98-,99-,100-,101-,102+,103+,104+,111-,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-,150-,151-/m0/s1

>  <InChI Key>
KDJFDVSZWPZDKI-XAWMUJELSA-N

