
 CHEMBL3822981

483489  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822981

>  <PubChem CID>
127052019

>  <Formula>
C158H236N42O47

>  <Molecular Weight>
3475.873000

>  <IUPAC Name>


>  <XlogP>
-10.9

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)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(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)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=CNC2=CC=CC=C21)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](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)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/C158H236N42O47/c1-18-22-42-96(180-137(227)99(48-50-120(210)211)181-145(235)110(64-122(214)215)192-152(242)114(73-202)195-141(231)103(56-85-36-25-23-26-37-85)186-151(241)113(72-201)177-119(209)71-172-134(224)109(63-121(212)213)176-118(208)70-171-133(223)92(160)60-89-69-167-74-173-89)135(225)187-106(59-88-68-170-94-44-32-30-41-91(88)94)150(240)200-129(84(17)204)157(247)198-127(80(13)21-4)155(245)193-101(54-76(7)8)140(230)191-112(66-124(218)219)147(237)189-107(61-116(162)206)143(233)183-100(53-75(5)6)139(229)175-81(14)131(221)174-82(15)132(222)179-97(46-35-52-168-158(165)166)136(226)190-111(65-123(216)217)146(236)185-104(57-86-38-27-24-28-39-86)149(239)197-126(79(12)20-3)154(244)194-108(62-117(163)207)144(234)188-105(58-87-67-169-93-43-31-29-40-90(87)93)142(232)184-102(55-77(9)10)148(238)196-125(78(11)19-2)153(243)182-98(47-49-115(161)205)138(228)199-128(83(16)203)156(246)178-95(130(164)220)45-33-34-51-159/h23-32,36-41,43-44,67-69,74-84,92,95-114,125-129,169-170,201-204H,18-22,33-35,42,45-66,70-73,159-160H2,1-17H3,(H2,161,205)(H2,162,206)(H2,163,207)(H2,164,220)(H,167,173)(H,171,223)(H,172,224)(H,174,221)(H,175,229)(H,176,208)(H,177,209)(H,178,246)(H,179,222)(H,180,227)(H,181,235)(H,182,243)(H,183,233)(H,184,232)(H,185,236)(H,186,241)(H,187,225)(H,188,234)(H,189,237)(H,190,226)(H,191,230)(H,192,242)(H,193,245)(H,194,244)(H,195,231)(H,196,238)(H,197,239)(H,198,247)(H,199,228)(H,200,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,165,166,168)/t78-,79-,80-,81-,82-,83+,84+,92-,95-,96?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-,129-/m0/s1

>  <InChI Key>
JKBFCHWPWWHEOV-WUWMMSSFSA-N

