
 CHEMBL3822625

489495  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822625

>  <PubChem CID>
127051084

>  <Formula>
C162H239N41O47

>  <Molecular Weight>
3512.934000

>  <IUPAC Name>


>  <XlogP>
-9.4

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=C(C=C1)C2=CC=CC=C2)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=CC=C(C=C1)C2=CC=CC=C2)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/C162H239N41O47/c1-18-22-44-100(183-141(230)103(53-55-124(213)214)184-149(238)114(69-126(217)218)195-156(245)118(77-205)198-145(234)107(61-89-37-26-23-27-38-89)190-155(244)117(76-204)180-123(212)75-175-138(227)113(68-125(215)216)179-122(211)74-174-137(226)97(164)65-95-73-171-78-176-95)139(228)188-109(63-91-48-50-93(51-49-91)92-41-30-25-31-42-92)154(243)203-133(88(17)207)161(250)201-131(84(13)21-4)159(248)196-105(59-80(7)8)144(233)194-116(71-128(221)222)151(240)192-111(66-120(166)209)147(236)186-104(58-79(5)6)143(232)178-85(14)135(224)177-86(15)136(225)182-101(47-36-57-172-162(169)170)140(229)193-115(70-127(219)220)150(239)189-108(62-90-39-28-24-29-40-90)153(242)200-130(83(12)20-3)158(247)197-112(67-121(167)210)148(237)191-110(64-94-72-173-98-45-33-32-43-96(94)98)146(235)187-106(60-81(9)10)152(241)199-129(82(11)19-2)157(246)185-102(52-54-119(165)208)142(231)202-132(87(16)206)160(249)181-99(134(168)223)46-34-35-56-163/h23-33,37-43,45,48-51,72-73,78-88,97,99-118,129-133,173,204-207H,18-22,34-36,44,46-47,52-71,74-77,163-164H2,1-17H3,(H2,165,208)(H2,166,209)(H2,167,210)(H2,168,223)(H,171,176)(H,174,226)(H,175,227)(H,177,224)(H,178,232)(H,179,211)(H,180,212)(H,181,249)(H,182,225)(H,183,230)(H,184,238)(H,185,246)(H,186,236)(H,187,235)(H,188,228)(H,189,239)(H,190,244)(H,191,237)(H,192,240)(H,193,229)(H,194,233)(H,195,245)(H,196,248)(H,197,247)(H,198,234)(H,199,241)(H,200,242)(H,201,250)(H,202,231)(H,203,243)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,169,170,172)/t82-,83-,84-,85-,86-,87+,88+,97-,99-,100?,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-,133-/m0/s1

>  <InChI Key>
FKICYZAIRSJWHL-SZQQIFMRSA-N

