
 CHEMBL3823144

543549  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823144

>  <PubChem CID>
127050190

>  <Formula>
C179H269N43O52

>  <Molecular Weight>
3855.370000

>  <IUPAC Name>


>  <XlogP>
-7.2

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
56

>  <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)NCC5=CC=CC=C5)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](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)NCC5=CC=CC=C5)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/C179H269N43O52/c1-23-28-55-110(198-155(251)114(60-62-135(232)233)199-164(260)126(77-138(238)239)211-171(267)130(86-224)215-161(257)119(69-101-46-33-29-34-47-101)207-170(266)129(85-223)196-134(231)84-191-151(247)124(75-136(234)235)195-133(230)83-190-150(246)108(181)73-106-82-186-87-192-106)153(249)205-121(71-103-50-37-31-38-51-103)169(265)221-147(100(22)227)178(274)219-143(94(16)26-4)174(270)212-117(67-90(10)11)160(256)210-128(79-140(242)243)165(261)203-116(66-89(8)9)159(255)202-115(65-88(6)7)158(254)194-96(18)148(244)193-97(19)149(245)197-112(58-45-64-187-179(184)185)154(250)209-127(78-139(240)241)166(262)206-120(70-102-48-35-30-36-49-102)168(264)218-142(93(15)25-3)173(269)213-123(74-132(183)229)163(259)208-122(72-105-81-188-109-56-42-41-54-107(105)109)162(258)204-118(68-91(12)13)167(263)217-141(92(14)24-2)172(268)201-113(59-61-131(182)228)157(253)220-145(98(20)225)176(272)200-111(57-43-44-63-180)156(252)216-144(95(17)27-5)175(271)222-146(99(21)226)177(273)214-125(76-137(236)237)152(248)189-80-104-52-39-32-40-53-104/h29-42,46-54,56,81-82,87-100,108,110-130,141-147,188,223-227H,23-28,43-45,55,57-80,83-86,180-181H2,1-22H3,(H2,182,228)(H2,183,229)(H,186,192)(H,189,248)(H,190,246)(H,191,247)(H,193,244)(H,194,254)(H,195,230)(H,196,231)(H,197,245)(H,198,251)(H,199,260)(H,200,272)(H,201,268)(H,202,255)(H,203,261)(H,204,258)(H,205,249)(H,206,262)(H,207,266)(H,208,259)(H,209,250)(H,210,256)(H,211,267)(H,212,270)(H,213,269)(H,214,273)(H,215,257)(H,216,252)(H,217,263)(H,218,264)(H,219,274)(H,220,253)(H,221,265)(H,222,271)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,184,185,187)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,108-,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125-,126-,127-,128-,129-,130-,141-,142-,143-,144-,145-,146-,147-/m0/s1

>  <InChI Key>
NPCSDYMDULGISH-UYEKURQMSA-N

