
 CHEMBL2369741

515517  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369741

>  <PubChem CID>
73351515

>  <Formula>
C158H267N47O43

>  <Molecular Weight>
3513.160000

>  <IUPAC Name>


>  <XlogP>
-9.9

>  <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)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)C)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(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)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](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)C)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](CC2=CNC=N2)NC(=O)[C@@H](CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C158H267N47O43/c1-23-27-41-93(185-142(235)104(52-59-120(213)214)194-149(242)111(71-82(13)14)201-154(247)123(83(15)16)203-144(237)105(53-60-121(215)216)192-137(230)99(47-38-66-175-158(169)170)188-148(241)109(69-80(9)10)198-150(243)110(70-81(11)12)199-151(244)112(73-91-75-171-77-176-91)195-131(224)92(160)72-90-39-30-29-31-40-90)132(225)177-86(19)128(221)182-97(45-36-64-173-156(165)166)133(226)178-88(21)129(222)184-103(51-58-119(211)212)141(234)191-101(49-56-116(162)208)143(236)196-107(67-78(5)6)146(239)180-89(22)130(223)183-102-50-57-118(210)172-63-35-33-44-95(181-127(220)87(20)179-134(227)100(190-140(102)233)48-55-115(161)207)139(232)202-114(76-206)153(246)200-113(74-117(163)209)152(245)189-98(46-37-65-174-157(167)168)136(229)186-96(43-32-34-62-159)138(231)197-108(68-79(7)8)147(240)187-94(42-28-24-2)135(228)193-106(54-61-122(217)218)145(238)205-125(85(18)26-4)155(248)204-124(126(164)219)84(17)25-3/h29-31,39-40,75,77-89,92-114,123-125,206H,23-28,32-38,41-74,76,159-160H2,1-22H3,(H2,161,207)(H2,162,208)(H2,163,209)(H2,164,219)(H,171,176)(H,172,210)(H,177,225)(H,178,226)(H,179,227)(H,180,239)(H,181,220)(H,182,221)(H,183,223)(H,184,222)(H,185,235)(H,186,229)(H,187,240)(H,188,241)(H,189,245)(H,190,233)(H,191,234)(H,192,230)(H,193,228)(H,194,242)(H,195,224)(H,196,236)(H,197,231)(H,198,243)(H,199,244)(H,200,246)(H,201,247)(H,202,232)(H,203,237)(H,204,248)(H,205,238)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,165,166,173)(H4,167,168,174)(H4,169,170,175)/t84-,85-,86-,87+,88-,89-,92+,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-/m0/s1

>  <InChI Key>
CMZOBLKSINEYCW-NHTKVZLTSA-N

