
 CHEMBL1791235

488490  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791235

>  <PubChem CID>
56668083

>  <Formula>
C151H250N44O42S

>  <Molecular Weight>
3385.987000

>  <IUPAC Name>


>  <XlogP>
-12.3

>  <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)NC(CC)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(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)N[C@@H](CC)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](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C151H250N44O42S/c1-21-78(14)117(193-123(212)82(18)169-133(222)106(68-114(205)206)180-122(211)80(16)168-124(213)89(154)64-85-41-45-87(200)46-42-85)147(236)187-104(65-84-34-25-24-26-35-84)140(229)195-119(83(19)199)148(237)188-105(67-113(157)204)139(228)191-110(72-198)144(233)184-103(66-86-43-47-88(201)48-44-86)138(227)176-95(40-33-58-167-151(163)164)127(216)175-93(37-28-30-55-153)132(221)192-116(77(12)13)145(234)186-102(63-76(10)11)134(223)171-90(23-3)125(214)177-96(49-51-111(155)202)129(218)182-101(62-75(8)9)137(226)190-108(70-196)142(231)170-81(17)121(210)173-94(39-32-57-166-150(161)162)126(215)174-92(36-27-29-54-152)128(217)181-100(61-74(6)7)136(225)183-99(60-73(4)5)135(224)178-97(50-52-112(156)203)130(219)185-107(69-115(207)208)141(230)194-118(79(15)22-2)146(235)179-98(53-59-238-20)131(220)189-109(71-197)143(232)172-91(120(158)209)38-31-56-165-149(159)160/h24-26,34-35,41-48,73-83,89-110,116-119,196-201H,21-23,27-33,36-40,49-72,152-154H2,1-20H3,(H2,155,202)(H2,156,203)(H2,157,204)(H2,158,209)(H,168,213)(H,169,222)(H,170,231)(H,171,223)(H,172,232)(H,173,210)(H,174,215)(H,175,216)(H,176,227)(H,177,214)(H,178,224)(H,179,235)(H,180,211)(H,181,217)(H,182,218)(H,183,225)(H,184,233)(H,185,219)(H,186,234)(H,187,236)(H,188,237)(H,189,220)(H,190,226)(H,191,228)(H,192,221)(H,193,212)(H,194,230)(H,195,229)(H,205,206)(H,207,208)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/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-,116-,117-,118-,119-/m0/s1

>  <InChI Key>
NIWKBJDQFSGSJN-CYCCCOBSSA-N

