
 CHEMBL3822459

530536  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822459

>  <PubChem CID>
127051089

>  <Formula>
C175H260N42O53

>  <Molecular Weight>
3800.246000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
57

>  <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(CC2=CC=CC=C2)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(CC3=CC=CC=C3)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CNC5=CC=CC=C54)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)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC7=CN=CN7)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](CC2=CC=CC=C2)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](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)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)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC7=CN=CN7)N

>  <InChI Std. ID>
InChI=1S/C175H260N42O53/c1-21-26-53-106(193-150(245)110(58-60-131(227)228)194-159(254)121(74-133(231)232)206-166(261)126(83-219)210-156(251)115(67-98-46-33-28-34-47-98)202-165(260)125(82-218)191-130(226)81-186-147(242)120(73-132(229)230)190-129(225)80-185-146(241)104(177)71-102-79-182-84-187-102)148(243)199-117(69-100-50-37-30-38-51-100)164(259)216-143(96(20)222)173(268)214-139(90(14)24-4)169(264)207-112(64-86(8)9)154(249)205-123(76-135(235)236)161(256)200-114(66-97-44-31-27-32-45-97)155(250)197-111(63-85(6)7)153(248)189-92(16)144(239)188-93(17)145(240)192-108(56-43-62-183-175(180)181)149(244)204-122(75-134(233)234)160(255)201-116(68-99-48-35-29-36-49-99)163(258)213-138(89(13)23-3)168(263)208-119(72-128(179)224)158(253)203-118(70-101-78-184-105-54-40-39-52-103(101)105)157(252)198-113(65-87(10)11)162(257)212-137(88(12)22-2)167(262)196-109(57-59-127(178)223)152(247)215-141(94(18)220)171(266)195-107(55-41-42-61-176)151(246)211-140(91(15)25-5)170(265)217-142(95(19)221)172(267)209-124(174(269)270)77-136(237)238/h27-40,44-52,54,78-79,84-96,104,106-126,137-143,184,218-222H,21-26,41-43,53,55-77,80-83,176-177H2,1-20H3,(H2,178,223)(H2,179,224)(H,182,187)(H,185,241)(H,186,242)(H,188,239)(H,189,248)(H,190,225)(H,191,226)(H,192,240)(H,193,245)(H,194,254)(H,195,266)(H,196,262)(H,197,250)(H,198,252)(H,199,243)(H,200,256)(H,201,255)(H,202,260)(H,203,253)(H,204,244)(H,205,249)(H,206,261)(H,207,264)(H,208,263)(H,209,267)(H,210,251)(H,211,246)(H,212,257)(H,213,258)(H,214,268)(H,215,247)(H,216,259)(H,217,265)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,269,270)(H4,180,181,183)/t88-,89-,90-,91-,92-,93-,94+,95+,96+,104-,106?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123-,124-,125-,126-,137-,138-,139-,140-,141-,142-,143-/m0/s1

>  <InChI Key>
GNJUUAMKNPMPSM-OMQTVSMYSA-N

