
 CHEMBL3823126

482487  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823126

>  <PubChem CID>
127049561

>  <Formula>
C157H237N41O47

>  <Molecular Weight>
3450.863000

>  <IUPAC Name>


>  <XlogP>
-10.7

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)N)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(CCC1=CC=CC=C1)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](CC(=O)N)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)NC(CCC1=CC=CC=C1)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/C157H237N41O47/c1-18-22-44-95(178-136(225)99(51-53-119(208)209)180-145(234)110(67-122(214)215)190-151(240)113(74-200)193-141(230)103(59-87-39-28-24-29-40-87)185-150(239)112(73-199)175-118(207)72-170-133(222)108(65-120(210)211)174-117(206)71-169-132(221)92(159)62-90-70-166-75-171-90)134(223)187-107(64-116(162)205)149(238)198-128(85(17)202)156(245)196-126(81(13)21-4)154(243)191-101(57-77(7)8)140(229)189-109(66-121(212)213)144(233)179-97(49-48-86-37-26-23-27-38-86)137(226)182-100(56-76(5)6)139(228)173-82(14)130(219)172-83(15)131(220)177-96(47-36-55-167-157(164)165)135(224)188-111(68-123(216)217)146(235)184-104(60-88-41-30-25-31-42-88)148(237)195-125(80(12)20-3)153(242)192-106(63-115(161)204)143(232)186-105(61-89-69-168-93-45-33-32-43-91(89)93)142(231)183-102(58-78(9)10)147(236)194-124(79(11)19-2)152(241)181-98(50-52-114(160)203)138(227)197-127(84(16)201)155(244)176-94(129(163)218)46-34-35-54-158/h23-33,37-43,45,69-70,75-85,92,94-113,124-128,168,199-202H,18-22,34-36,44,46-68,71-74,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H2,162,205)(H2,163,218)(H,166,171)(H,169,221)(H,170,222)(H,172,219)(H,173,228)(H,174,206)(H,175,207)(H,176,244)(H,177,220)(H,178,225)(H,179,233)(H,180,234)(H,181,241)(H,182,226)(H,183,231)(H,184,235)(H,185,239)(H,186,232)(H,187,223)(H,188,224)(H,189,229)(H,190,240)(H,191,243)(H,192,242)(H,193,230)(H,194,236)(H,195,237)(H,196,245)(H,197,227)(H,198,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,164,165,167)/t79-,80-,81-,82-,83-,84+,85+,92-,94-,95?,96-,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-/m0/s1

>  <InChI Key>
GQOWGVPTAZYDIP-UCDKYDEOSA-N

