
 CHEMBL2369694

515518  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369694

>  <PubChem CID>
73346924

>  <Formula>
C159H266N48O42

>  <Molecular Weight>
3522.171000

>  <IUPAC Name>


>  <XlogP>
-9.0

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C159H266N48O42/c1-23-27-41-95(186-142(235)105(51-57-121(214)215)195-149(242)112(69-83(13)14)203-155(248)124(84(15)16)205-144(237)106(52-58-122(216)217)193-139(232)101(47-38-64-176-159(169)170)189-148(241)110(67-81(9)10)200-150(243)111(68-82(11)12)201-151(244)114(72-93-75-172-78-178-93)197-132(225)94(161)70-91-39-30-29-31-40-91)133(226)179-87(19)128(221)184-99(45-36-62-174-157(165)166)134(227)180-88(20)130(223)185-104(50-56-120(212)213)141(234)192-103-49-55-119(211)173-61-35-33-44-97(183-129(222)89(21)182-146(239)108(65-79(5)6)198-143(103)236)137(230)191-102(48-54-117(162)209)135(228)181-90(22)131(224)196-113(71-92-74-171-77-177-92)152(245)204-116(76-208)154(247)202-115(73-118(163)210)153(246)190-100(46-37-63-175-158(167)168)138(231)187-98(43-32-34-60-160)140(233)199-109(66-80(7)8)147(240)188-96(42-28-24-2)136(229)194-107(53-59-123(218)219)145(238)207-126(86(18)26-4)156(249)206-125(127(164)220)85(17)25-3/h29-31,39-40,74-75,77-90,94-116,124-126,208H,23-28,32-38,41-73,76,160-161H2,1-22H3,(H2,162,209)(H2,163,210)(H2,164,220)(H,171,177)(H,172,178)(H,173,211)(H,179,226)(H,180,227)(H,181,228)(H,182,239)(H,183,222)(H,184,221)(H,185,223)(H,186,235)(H,187,231)(H,188,240)(H,189,241)(H,190,246)(H,191,230)(H,192,234)(H,193,232)(H,194,229)(H,195,242)(H,196,224)(H,197,225)(H,198,236)(H,199,233)(H,200,243)(H,201,244)(H,202,247)(H,203,248)(H,204,245)(H,205,237)(H,206,249)(H,207,238)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,165,166,174)(H4,167,168,175)(H4,169,170,176)/t85-,86-,87-,88-,89+,90-,94+,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,124-,125-,126-/m0/s1

>  <InChI Key>
YZGWWUVHEOPLKF-XKGTVPNQSA-N

