
 CHEMBL3822701

485490  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822701

>  <PubChem CID>
127048925

>  <Formula>
C156H241N41O47

>  <Molecular Weight>
3442.884000

>  <IUPAC Name>


>  <XlogP>
-9.9

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1CCCCC1)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(=O)N)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)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](CC1CCCCC1)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(=O)N)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)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/C156H241N41O47/c1-18-22-44-94(177-135(224)97(49-51-118(207)208)178-143(232)108(65-120(211)212)189-150(239)112(73-199)192-139(228)101(57-85-37-26-23-27-38-85)184-149(238)111(72-198)174-117(206)71-169-132(221)107(64-119(209)210)173-116(205)70-168-131(220)91(158)61-89-69-165-74-170-89)133(222)182-103(59-87-41-30-25-31-42-87)148(237)197-127(84(17)201)155(244)195-125(80(13)21-4)153(242)190-99(55-76(7)8)138(227)188-110(67-122(215)216)145(234)186-105(62-114(160)203)141(230)180-98(54-75(5)6)137(226)172-81(14)129(218)171-82(15)130(219)176-95(47-36-53-166-156(163)164)134(223)187-109(66-121(213)214)144(233)183-102(58-86-39-28-24-29-40-86)147(236)194-124(79(12)20-3)152(241)191-106(63-115(161)204)142(231)185-104(60-88-68-167-92-45-33-32-43-90(88)92)140(229)181-100(56-77(9)10)146(235)193-123(78(11)19-2)151(240)179-96(48-50-113(159)202)136(225)196-126(83(16)200)154(243)175-93(128(162)217)46-34-35-52-157/h23-24,26-29,32-33,37-40,43,45,68-69,74-84,87,91,93-112,123-127,167,198-201H,18-22,25,30-31,34-36,41-42,44,46-67,70-73,157-158H2,1-17H3,(H2,159,202)(H2,160,203)(H2,161,204)(H2,162,217)(H,165,170)(H,168,220)(H,169,221)(H,171,218)(H,172,226)(H,173,205)(H,174,206)(H,175,243)(H,176,219)(H,177,224)(H,178,232)(H,179,240)(H,180,230)(H,181,229)(H,182,222)(H,183,233)(H,184,238)(H,185,231)(H,186,234)(H,187,223)(H,188,227)(H,189,239)(H,190,242)(H,191,241)(H,192,228)(H,193,235)(H,194,236)(H,195,244)(H,196,225)(H,197,237)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,163,164,166)/t78-,79-,80-,81-,82-,83+,84+,91-,93-,94?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-/m0/s1

>  <InChI Key>
IYRUJPHACRODJQ-PNUQDUAJSA-N

