
 CHEMBL3823722

485491  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823722

>  <PubChem CID>
127051715

>  <Formula>
C161H238N40O46

>  <Molecular Weight>
3469.909000

>  <IUPAC Name>


>  <XlogP>
-7.9

>  <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(CC2=CC=CC=C2)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=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](CC2=CC=CC=C2)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/C161H238N40O46/c1-18-22-49-100(181-140(227)103(54-56-123(210)211)182-148(235)114(70-125(214)215)193-155(242)118(78-203)196-145(232)108(63-91-42-29-24-30-43-91)189-154(241)117(77-202)178-122(209)76-173-137(224)113(69-124(212)213)177-121(208)75-172-136(223)97(163)67-95-74-169-79-174-95)138(225)186-110(65-93-46-33-26-34-47-93)153(240)201-132(89(17)205)160(247)199-130(85(13)21-4)158(245)194-105(60-81(7)8)143(230)192-116(72-127(218)219)150(237)187-107(62-90-40-27-23-28-41-90)144(231)184-104(59-80(5)6)142(229)176-86(14)134(221)175-87(15)135(222)180-101(52-39-58-170-161(167)168)139(226)191-115(71-126(216)217)149(236)188-109(64-92-44-31-25-32-45-92)152(239)198-129(84(12)20-3)157(244)195-112(68-120(165)207)147(234)190-111(66-94-73-171-98-50-36-35-48-96(94)98)146(233)185-106(61-82(9)10)151(238)197-128(83(11)19-2)156(243)183-102(53-55-119(164)206)141(228)200-131(88(16)204)159(246)179-99(133(166)220)51-37-38-57-162/h23-36,40-48,50,73-74,79-89,97,99-118,128-132,171,202-205H,18-22,37-39,49,51-72,75-78,162-163H2,1-17H3,(H2,164,206)(H2,165,207)(H2,166,220)(H,169,174)(H,172,223)(H,173,224)(H,175,221)(H,176,229)(H,177,208)(H,178,209)(H,179,246)(H,180,222)(H,181,227)(H,182,235)(H,183,243)(H,184,231)(H,185,233)(H,186,225)(H,187,237)(H,188,236)(H,189,241)(H,190,234)(H,191,226)(H,192,230)(H,193,242)(H,194,245)(H,195,244)(H,196,232)(H,197,238)(H,198,239)(H,199,247)(H,200,228)(H,201,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,167,168,170)/t83-,84-,85-,86-,87-,88+,89+,97-,99-,100?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-/m0/s1

>  <InChI Key>
CLZUXKRIMCNAEC-PCMIMULSSA-N

