
 CHEMBL3823878

478482  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823878

>  <PubChem CID>
127052944

>  <Formula>
C153H237N41O47

>  <Molecular Weight>
3402.819000

>  <IUPAC Name>


>  <XlogP>
-11.3

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(C(C)CC)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(=O)N)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(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)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(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@@H]([C@@H](C)CC)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(=O)N)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](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)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](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C153H237N41O47/c1-20-25-42-91(174-131(220)94(47-49-114(204)205)175-140(229)104(62-116(208)209)185-146(235)108(70-196)188-136(225)98(55-83-37-28-26-29-38-83)180-145(234)107(69-195)171-113(203)68-166-129(218)103(61-115(206)207)170-112(202)67-165-128(217)88(155)58-86-66-162-71-167-86)132(221)189-122(78(15)24-5)150(239)194-124(82(19)198)152(241)192-121(77(14)23-4)149(238)186-96(53-73(8)9)135(224)184-106(64-118(212)213)142(231)182-101(59-110(157)200)138(227)177-95(52-72(6)7)134(223)169-79(16)126(215)168-80(17)127(216)173-92(45-36-51-163-153(160)161)130(219)183-105(63-117(210)211)141(230)179-99(56-84-39-30-27-31-40-84)144(233)191-120(76(13)22-3)148(237)187-102(60-111(158)201)139(228)181-100(57-85-65-164-89-43-33-32-41-87(85)89)137(226)178-97(54-74(10)11)143(232)190-119(75(12)21-2)147(236)176-93(46-48-109(156)199)133(222)193-123(81(18)197)151(240)172-90(125(159)214)44-34-35-50-154/h26-33,37-41,43,65-66,71-82,88,90-108,119-124,164,195-198H,20-25,34-36,42,44-64,67-70,154-155H2,1-19H3,(H2,156,199)(H2,157,200)(H2,158,201)(H2,159,214)(H,162,167)(H,165,217)(H,166,218)(H,168,215)(H,169,223)(H,170,202)(H,171,203)(H,172,240)(H,173,216)(H,174,220)(H,175,229)(H,176,236)(H,177,227)(H,178,226)(H,179,230)(H,180,234)(H,181,228)(H,182,231)(H,183,219)(H,184,224)(H,185,235)(H,186,238)(H,187,237)(H,188,225)(H,189,221)(H,190,232)(H,191,233)(H,192,241)(H,193,222)(H,194,239)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,160,161,163)/t75-,76-,77-,78-,79-,80-,81+,82+,88-,90-,91?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-/m0/s1

>  <InChI Key>
JGYBYURXXDHNTG-DNRQLTHCSA-N

