
 CHEMBL3823847

531536  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823847

>  <PubChem CID>
127048586

>  <Formula>
C171H263N43O53S

>  <Molecular Weight>
3801.293000

>  <IUPAC Name>


>  <XlogP>
-10.0

>  <Hydrogen Bond Donors>
54

>  <Hydrogen Bond Acceptors>
58

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CS1)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)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)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=CS1)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@@H](C)O)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)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/C171H263N43O53S/c1-23-28-47-101(188-146(243)105(52-54-126(225)226)189-155(252)117(70-129(231)232)203-162(259)121(78-216)206-152(249)111(62-93-41-31-29-32-42-93)198-161(258)120(77-215)187-125(224)76-183-143(240)116(69-128(229)230)186-124(223)75-182-142(239)99(173)65-96-74-179-79-184-96)144(241)200-114(66-97-45-40-57-268-97)160(257)213-139(92(22)220)170(267)210-134(86(16)26-4)165(262)204-109(60-82(10)11)151(248)202-119(72-131(235)236)156(253)195-108(59-81(8)9)150(247)194-107(58-80(6)7)149(246)185-88(18)141(238)211-136(89(19)217)167(264)191-103(50-39-56-180-171(177)178)145(242)201-118(71-130(233)234)157(254)197-112(63-94-43-33-30-34-44-94)159(256)209-133(85(15)25-3)164(261)205-115(67-123(175)222)154(251)199-113(64-95-73-181-100-48-36-35-46-98(95)100)153(250)196-110(61-83(12)13)158(255)208-132(84(14)24-2)163(260)192-104(51-53-122(174)221)148(245)212-137(90(20)218)168(265)190-102(49-37-38-55-172)147(244)207-135(87(17)27-5)166(263)214-138(91(21)219)169(266)193-106(140(176)237)68-127(227)228/h29-36,40-46,48,57,73-74,79-92,99,101-121,132-139,181,215-220H,23-28,37-39,47,49-56,58-72,75-78,172-173H2,1-22H3,(H2,174,221)(H2,175,222)(H2,176,237)(H,179,184)(H,182,239)(H,183,240)(H,185,246)(H,186,223)(H,187,224)(H,188,243)(H,189,252)(H,190,265)(H,191,264)(H,192,260)(H,193,266)(H,194,247)(H,195,253)(H,196,250)(H,197,254)(H,198,258)(H,199,251)(H,200,241)(H,201,242)(H,202,248)(H,203,259)(H,204,262)(H,205,261)(H,206,249)(H,207,244)(H,208,255)(H,209,256)(H,210,267)(H,211,238)(H,212,245)(H,213,257)(H,214,263)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,177,178,180)/t84-,85-,86-,87-,88-,89+,90+,91+,92+,99-,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-,135-,136-,137-,138-,139-/m0/s1

>  <InChI Key>
DYMOPRWDHCTOFC-ZJUHXXEWSA-N

