
 CHEMBL3824241

481486  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3824241

>  <PubChem CID>
127051718

>  <Formula>
C156H238N40O46S

>  <Molecular Weight>
3441.914000

>  <IUPAC Name>


>  <XlogP>
-8.5

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CS1)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(C)C)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(CC2=CC=CC=C2)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)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(CC5=CC=CC=C5)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC6=CN=CN6)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CC1=CC=CS1)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(C)C)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](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)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](CC5=CC=CC=C5)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC6=CN=CN6)N

>  <InChI Std. ID>
InChI=1S/C156H238N40O46S/c1-20-24-43-95(176-135(222)98(48-50-118(205)206)177-143(230)109(65-120(209)210)188-150(237)113(73-198)191-140(227)103(58-86-37-27-25-28-38-86)183-149(236)112(72-197)173-117(204)71-168-132(219)108(64-119(207)208)172-116(203)70-167-131(218)92(158)61-89-69-164-74-169-89)133(220)185-106(62-90-41-36-53-243-90)148(235)196-127(85(19)200)155(242)194-125(81(15)23-4)153(240)189-101(56-77(9)10)139(226)187-111(67-122(213)214)144(231)180-100(55-76(7)8)138(225)179-99(54-75(5)6)137(224)171-82(16)129(216)170-83(17)130(217)175-96(46-35-52-165-156(162)163)134(221)186-110(66-121(211)212)145(232)182-104(59-87-39-29-26-30-40-87)147(234)193-124(80(14)22-3)152(239)190-107(63-115(160)202)142(229)184-105(60-88-68-166-93-44-32-31-42-91(88)93)141(228)181-102(57-78(11)12)146(233)192-123(79(13)21-2)151(238)178-97(47-49-114(159)201)136(223)195-126(84(18)199)154(241)174-94(128(161)215)45-33-34-51-157/h25-32,36-42,44,53,68-69,74-85,92,94-113,123-127,166,197-200H,20-24,33-35,43,45-52,54-67,70-73,157-158H2,1-19H3,(H2,159,201)(H2,160,202)(H2,161,215)(H,164,169)(H,167,218)(H,168,219)(H,170,216)(H,171,224)(H,172,203)(H,173,204)(H,174,241)(H,175,217)(H,176,222)(H,177,230)(H,178,238)(H,179,225)(H,180,231)(H,181,228)(H,182,232)(H,183,236)(H,184,229)(H,185,220)(H,186,221)(H,187,226)(H,188,237)(H,189,240)(H,190,239)(H,191,227)(H,192,233)(H,193,234)(H,194,242)(H,195,223)(H,196,235)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,162,163,165)/t79-,80-,81-,82-,83-,84+,85+,92-,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-,127-/m0/s1

>  <InChI Key>
NJXRSLUZDPCWSB-VRGIQHTISA-N

