
 CHEMBL3348526

493498  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3348526

>  <PubChem CID>
118718098

>  <Formula>
C156H252N46O37S2

>  <Molecular Weight>
3428.137000

>  <IUPAC Name>


>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
46

>  <Hydrogen Bond Acceptors>
46

>  <Canonical SMILES>
CCCCC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)C(C)CC)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)(CC6=CNC=N6)N)C(=O)N)CC(=O)N

>  <Isomeric SMILES>
CCCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@](C)(CC6=CNC=N6)N)C(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C156H252N46O37S2/c1-23-28-44-96-130(217)190-110(67-117(159)208)141(228)196-114(124(160)211)74-240-241-75-115(146(233)201-120(83(15)25-3)147(234)183-96)197-140(227)109(66-93-70-168-76-173-93)189-137(224)104(61-80(10)11)187-136(223)103(60-79(8)9)185-131(218)97(45-35-36-55-157)179-128(215)98(46-37-56-170-153(161)162)182-139(226)107(63-90-40-31-29-32-41-90)192-150(237)122(85(17)27-5)200-142(229)105(62-81(12)13)186-132(219)101(53-54-116(158)207)178-125(212)86(18)175-134(221)102(59-78(6)7)191-149(236)121(84(16)26-4)199-133(220)100(48-39-58-172-155(165)166)180-129(216)99(47-38-57-171-154(163)164)181-138(225)106(65-92-49-51-95(206)52-50-92)188-144(231)112(72-203)194-145(232)113(73-204)195-151(238)123(89(21)205)202-143(230)108(64-91-42-33-30-34-43-91)193-148(235)119(82(14)24-2)198-127(214)87(19)176-135(222)111(68-118(209)210)184-126(213)88(20)177-152(239)156(22,167)69-94-71-169-77-174-94/h29-34,40-43,49-52,70-71,76-89,96-115,119-123,203-206H,23-28,35-39,44-48,53-69,72-75,157,167H2,1-22H3,(H2,158,207)(H2,159,208)(H2,160,211)(H,168,173)(H,169,174)(H,175,221)(H,176,222)(H,177,239)(H,178,212)(H,179,215)(H,180,216)(H,181,225)(H,182,226)(H,183,234)(H,184,213)(H,185,218)(H,186,219)(H,187,223)(H,188,231)(H,189,224)(H,190,217)(H,191,236)(H,192,237)(H,193,235)(H,194,232)(H,195,238)(H,196,228)(H,197,227)(H,198,214)(H,199,220)(H,200,229)(H,201,233)(H,202,230)(H,209,210)(H4,161,162,170)(H4,163,164,171)(H4,165,166,172)/t82-,83-,84-,85-,86-,87-,88-,89+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,119-,120-,121-,122-,123-,156-/m0/s1

>  <InChI Key>
FOZPUAHKQSISPO-LUQULINDSA-N

