
 CHEMBL439889

488491  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439889

>  <PubChem CID>
44376156

>  <Formula>
C152H248N44O43S

>  <Molecular Weight>
3411.981000

>  <IUPAC Name>


>  <XlogP>
-12.9

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC3CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC3=O)C(C)C)CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC3=O)C(C)C)CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](C)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](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C152H248N44O43S/c1-20-78(13)118(194-124(214)82(17)170-134(224)106(68-115(207)208)181-123(213)80(15)169-125(215)89(154)64-85-39-43-87(201)44-40-85)148(238)188-104(65-84-32-23-22-24-33-84)141(231)196-120(83(18)200)149(239)189-105(67-113(157)205)140(230)192-110(72-199)145(235)185-103(66-86-41-45-88(202)46-42-86)139(229)176-94(38-31-58-168-152(163)164)128(218)178-97-49-52-114(206)165-55-28-26-35-92(175-136(226)102(63-76(9)10)187-146(236)117(77(11)12)193-133(97)223)126(216)177-95(47-50-111(155)203)130(220)183-101(62-75(7)8)138(228)191-108(70-197)143(233)171-81(16)122(212)173-93(37-30-57-167-151(161)162)127(217)174-91(34-25-27-54-153)129(219)182-100(61-74(5)6)137(227)184-99(60-73(3)4)135(225)179-96(48-51-112(156)204)131(221)186-107(69-116(209)210)142(232)195-119(79(14)21-2)147(237)180-98(53-59-240-19)132(222)190-109(71-198)144(234)172-90(121(158)211)36-29-56-166-150(159)160/h22-24,32-33,39-46,73-83,89-110,117-120,197-202H,20-21,25-31,34-38,47-72,153-154H2,1-19H3,(H2,155,203)(H2,156,204)(H2,157,205)(H2,158,211)(H,165,206)(H,169,215)(H,170,224)(H,171,233)(H,172,234)(H,173,212)(H,174,217)(H,175,226)(H,176,229)(H,177,216)(H,178,218)(H,179,225)(H,180,237)(H,181,213)(H,182,219)(H,183,220)(H,184,227)(H,185,235)(H,186,221)(H,187,236)(H,188,238)(H,189,239)(H,190,222)(H,191,228)(H,192,230)(H,193,223)(H,194,214)(H,195,232)(H,196,231)(H,207,208)(H,209,210)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t78-,79-,80-,81+,82-,83+,89-,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108+,109-,110-,117-,118-,119-,120-/m0/s1

>  <InChI Key>
JYWQTMNCJAZMOC-LCRLBLPLSA-N

