
 CHEMBL1791249

479481  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791249

>  <PubChem CID>
56678307

>  <Formula>
C146H245N45O42S

>  <Molecular Weight>
3334.899000

>  <IUPAC Name>


>  <XlogP>
-15.2

>  <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)NC2CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC2=O)CCCN=C(N)N)CCCCN)C(=O)NC(CC(C)C)C(=O)NCC(=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(CC3=CC=C(C=C3)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]2CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CCCN=C(N)N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=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](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C146H245N45O42S/c1-18-75(11)113(189-119(209)79(15)166-131(221)101(65-111(202)203)178-118(208)77(13)165-120(210)84(149)62-82-40-42-83(196)43-41-82)142(232)184-99(63-81-32-21-20-22-33-81)136(226)191-115(80(16)195)143(233)185-100(64-108(152)199)135(225)188-105(70-194)140(230)176-93-46-49-109(200)160-53-28-25-36-88(173-122(212)86(34-23-26-51-147)171-124(214)90(174-128(93)218)39-31-56-163-146(158)159)125(215)179-95(58-71(3)4)121(211)164-67-110(201)168-91(44-47-106(150)197)127(217)181-98(61-74(9)10)134(224)187-103(68-192)138(228)167-78(14)117(207)170-89(38-30-55-162-145(156)157)123(213)172-87(35-24-27-52-148)126(216)180-97(60-73(7)8)133(223)182-96(59-72(5)6)132(222)175-92(45-48-107(151)198)129(219)183-102(66-112(204)205)137(227)190-114(76(12)19-2)141(231)177-94(50-57-234-17)130(220)186-104(69-193)139(229)169-85(116(153)206)37-29-54-161-144(154)155/h20-22,32-33,40-43,71-80,84-105,113-115,192-196H,18-19,23-31,34-39,44-70,147-149H2,1-17H3,(H2,150,197)(H2,151,198)(H2,152,199)(H2,153,206)(H,160,200)(H,164,211)(H,165,210)(H,166,221)(H,167,228)(H,168,201)(H,169,229)(H,170,207)(H,171,214)(H,172,213)(H,173,212)(H,174,218)(H,175,222)(H,176,230)(H,177,231)(H,178,208)(H,179,215)(H,180,216)(H,181,217)(H,182,223)(H,183,219)(H,184,232)(H,185,233)(H,186,220)(H,187,224)(H,188,225)(H,189,209)(H,190,227)(H,191,226)(H,202,203)(H,204,205)(H4,154,155,161)(H4,156,157,162)(H4,158,159,163)/t75-,76-,77-,78-,79-,80+,84-,85-,86-,87-,88-,89-,90+,91-,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-/m1/s1

>  <InChI Key>
MECBIWIMAURUQP-XNNVTVSASA-N

