
 CHEMBL3824079

528534  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3824079

>  <PubChem CID>
127049891

>  <Formula>
C173H259N43O52S

>  <Molecular Weight>
3805.284000

>  <IUPAC Name>


>  <XlogP>
-9.2

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
57

>  <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(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)N)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=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](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)N)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/C173H259N43O52S/c1-21-26-50-104(192-149(245)108(55-57-129(226)227)193-158(254)120(73-132(232)233)206-165(261)124(81-218)209-155(251)114(65-96-44-32-28-33-45-96)201-164(260)123(80-217)190-128(225)79-185-146(242)119(72-131(230)231)189-127(224)78-184-145(241)102(175)68-99-77-181-82-186-99)147(243)203-117(69-100-48-41-60-269-100)163(259)215-141(94(20)221)172(268)213-137(88(14)24-4)168(264)207-111(62-84(8)9)153(249)205-122(75-134(236)237)160(256)199-113(64-95-42-30-27-31-43-95)154(250)197-110(61-83(6)7)152(248)188-90(16)143(239)187-91(17)144(240)191-106(53-40-59-182-173(179)180)148(244)204-121(74-133(234)235)159(255)200-115(66-97-46-34-29-35-47-97)162(258)212-136(87(13)23-3)167(263)208-118(70-126(177)223)157(253)202-116(67-98-76-183-103-51-37-36-49-101(98)103)156(252)198-112(63-85(10)11)161(257)211-135(86(12)22-2)166(262)195-107(54-56-125(176)222)151(247)214-139(92(18)219)170(266)194-105(52-38-39-58-174)150(246)210-138(89(15)25-5)169(265)216-140(93(19)220)171(267)196-109(142(178)238)71-130(228)229/h27-37,41-49,51,60,76-77,82-94,102,104-124,135-141,183,217-221H,21-26,38-40,50,52-59,61-75,78-81,174-175H2,1-20H3,(H2,176,222)(H2,177,223)(H2,178,238)(H,181,186)(H,184,241)(H,185,242)(H,187,239)(H,188,248)(H,189,224)(H,190,225)(H,191,240)(H,192,245)(H,193,254)(H,194,266)(H,195,262)(H,196,267)(H,197,250)(H,198,252)(H,199,256)(H,200,255)(H,201,260)(H,202,253)(H,203,243)(H,204,244)(H,205,249)(H,206,261)(H,207,264)(H,208,263)(H,209,251)(H,210,246)(H,211,257)(H,212,258)(H,213,268)(H,214,247)(H,215,259)(H,216,265)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,179,180,182)/t86-,87-,88-,89-,90-,91-,92+,93+,94+,102-,104?,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123-,124-,135-,136-,137-,138-,139-,140-,141-/m0/s1

>  <InChI Key>
PSFPHQQRFHUIAL-KLVGAFGESA-N

