
 CHEMBL3823133

529534  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823133

>  <PubChem CID>
127049562

>  <Formula>
C172H262N42O53

>  <Molecular Weight>
3766.229000

>  <IUPAC Name>


>  <XlogP>
-8.5

>  <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(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)O)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)O)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/C172H262N42O53/c1-23-28-50-103(190-147(242)107(55-57-128(224)225)191-156(251)118(71-130(228)229)203-163(258)123(80-216)207-153(248)112(64-95-43-32-29-33-44-95)199-162(257)122(79-215)188-127(223)78-183-144(239)117(70-129(226)227)187-126(222)77-182-143(238)101(174)68-99-76-179-81-184-99)145(240)197-114(66-97-47-36-31-37-48-97)161(256)213-140(94(22)219)170(265)211-136(88(16)26-4)166(261)204-110(62-84(10)11)152(247)202-120(73-132(232)233)157(252)195-109(61-83(8)9)151(246)194-108(60-82(6)7)150(245)186-90(18)141(236)185-91(19)142(237)189-105(53-42-59-180-172(177)178)146(241)201-119(72-131(230)231)158(253)198-113(65-96-45-34-30-35-46-96)160(255)210-135(87(15)25-3)165(260)205-116(69-125(176)221)155(250)200-115(67-98-75-181-102-51-39-38-49-100(98)102)154(249)196-111(63-85(12)13)159(254)209-134(86(14)24-2)164(259)193-106(54-56-124(175)220)149(244)212-138(92(20)217)168(263)192-104(52-40-41-58-173)148(243)208-137(89(17)27-5)167(262)214-139(93(21)218)169(264)206-121(171(266)267)74-133(234)235/h29-39,43-49,51,75-76,81-94,101,103-123,134-140,181,215-219H,23-28,40-42,50,52-74,77-80,173-174H2,1-22H3,(H2,175,220)(H2,176,221)(H,179,184)(H,182,238)(H,183,239)(H,185,236)(H,186,245)(H,187,222)(H,188,223)(H,189,237)(H,190,242)(H,191,251)(H,192,263)(H,193,259)(H,194,246)(H,195,252)(H,196,249)(H,197,240)(H,198,253)(H,199,257)(H,200,250)(H,201,241)(H,202,247)(H,203,258)(H,204,261)(H,205,260)(H,206,264)(H,207,248)(H,208,243)(H,209,254)(H,210,255)(H,211,265)(H,212,244)(H,213,256)(H,214,262)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,266,267)(H4,177,178,180)/t86-,87-,88-,89-,90-,91-,92+,93+,94+,101-,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,134-,135-,136-,137-,138-,139-,140-/m0/s1

>  <InChI Key>
CVEXCTQHWBFDLL-LXXNCNORSA-N

