
 CHEMBL1791248

476478  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791248

>  <PubChem CID>
56668084

>  <Formula>
C147H242N44O42S

>  <Molecular Weight>
3329.879000

>  <IUPAC Name>


>  <XlogP>
-14.0

>  <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)NC(CCCCN)C(=O)NC(C(C)C)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(=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](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)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(=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/C147H242N44O42S/c1-19-75(12)114(189-120(209)79(16)166-131(220)102(65-111(202)203)177-119(208)77(14)165-121(210)86(150)61-82-39-43-84(196)44-40-82)143(232)183-100(62-81-32-23-22-24-33-81)136(225)191-116(80(17)195)144(233)184-101(64-109(153)200)135(224)187-106(70-194)140(229)180-99(63-83-41-45-85(197)46-42-83)134(223)174-92(38-31-56-163-147(159)160)126(215)173-90(35-26-28-53-149)130(219)188-113(74(10)11)141(230)182-96(58-71(4)5)122(211)164-67-110(201)168-93(47-49-107(151)198)127(216)179-98(60-73(8)9)133(222)186-104(68-192)138(227)167-78(15)118(207)171-91(37-30-55-162-146(157)158)125(214)172-89(34-25-27-52-148)124(213)169-87(21-3)123(212)178-97(59-72(6)7)132(221)175-94(48-50-108(152)199)128(217)181-103(66-112(204)205)137(226)190-115(76(13)20-2)142(231)176-95(51-57-234-18)129(218)185-105(69-193)139(228)170-88(117(154)206)36-29-54-161-145(155)156/h22-24,32-33,39-46,71-80,86-106,113-116,192-197H,19-21,25-31,34-38,47-70,148-150H2,1-18H3,(H2,151,198)(H2,152,199)(H2,153,200)(H2,154,206)(H,164,211)(H,165,210)(H,166,220)(H,167,227)(H,168,201)(H,169,213)(H,170,228)(H,171,207)(H,172,214)(H,173,215)(H,174,223)(H,175,221)(H,176,231)(H,177,208)(H,178,212)(H,179,216)(H,180,229)(H,181,217)(H,182,230)(H,183,232)(H,184,233)(H,185,218)(H,186,222)(H,187,224)(H,188,219)(H,189,209)(H,190,226)(H,191,225)(H,202,203)(H,204,205)(H4,155,156,161)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78-,79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-/m0/s1

>  <InChI Key>
LNESWHVJBWHYMY-CRRJQSOWSA-N

