
 CHEMBL3822888

484489  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822888

>  <PubChem CID>
127049246

>  <Formula>
C158H240N40O46

>  <Molecular Weight>
3435.892000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
50

>  <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)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=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)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/C158H240N40O46/c1-20-24-46-97(178-137(224)100(51-53-120(207)208)179-145(232)111(67-122(211)212)190-152(239)115(75-200)193-142(229)105(60-88-39-28-25-29-40-88)186-151(238)114(74-199)175-119(206)73-170-134(221)110(66-121(209)210)174-118(205)72-169-133(220)94(160)64-92-71-166-76-171-92)135(222)184-107(62-90-43-32-27-33-44-90)150(237)198-129(87(19)202)157(244)196-127(83(15)23-4)155(242)191-103(58-79(9)10)141(228)189-113(69-124(215)216)146(233)182-102(57-78(7)8)140(227)181-101(56-77(5)6)139(226)173-84(16)131(218)172-85(17)132(219)177-98(49-38-55-167-158(164)165)136(223)188-112(68-123(213)214)147(234)185-106(61-89-41-30-26-31-42-89)149(236)195-126(82(14)22-3)154(241)192-109(65-117(162)204)144(231)187-108(63-91-70-168-95-47-35-34-45-93(91)95)143(230)183-104(59-80(11)12)148(235)194-125(81(13)21-2)153(240)180-99(50-52-116(161)203)138(225)197-128(86(18)201)156(243)176-96(130(163)217)48-36-37-54-159/h25-35,39-45,47,70-71,76-87,94,96-115,125-129,168,199-202H,20-24,36-38,46,48-69,72-75,159-160H2,1-19H3,(H2,161,203)(H2,162,204)(H2,163,217)(H,166,171)(H,169,220)(H,170,221)(H,172,218)(H,173,226)(H,174,205)(H,175,206)(H,176,243)(H,177,219)(H,178,224)(H,179,232)(H,180,240)(H,181,227)(H,182,233)(H,183,230)(H,184,222)(H,185,234)(H,186,238)(H,187,231)(H,188,223)(H,189,228)(H,190,239)(H,191,242)(H,192,241)(H,193,229)(H,194,235)(H,195,236)(H,196,244)(H,197,225)(H,198,237)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,167)/t81-,82-,83-,84-,85-,86+,87+,94-,96-,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-,129-/m0/s1

>  <InChI Key>
ALYBBDJOOOGVPU-ZMEHXQAQSA-N

