
 CHEMBL427941

487490  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427941

>  <PubChem CID>
44376115

>  <Formula>
C151H247N45O43S

>  <Molecular Weight>
3412.969000

>  <IUPAC Name>


>  <XlogP>
-14.3

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
50

>  <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)NC3CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC3=O)CCCN=C(N)N)CCCCN)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](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]3CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC3=O)CCCN=C(N)N)CCCCN)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/C151H247N45O43S/c1-17-78(11)118(194-123(214)81(14)171-135(226)105(68-115(208)209)182-122(213)80(13)170-124(215)88(154)64-84-39-43-86(201)44-40-84)147(238)188-103(65-83-31-20-19-21-32-83)140(231)196-120(82(15)200)148(239)189-104(67-112(157)205)139(230)192-109(73-199)144(235)185-102(66-85-41-45-87(202)46-42-85)138(229)178-94(38-30-59-168-151(163)164)128(219)176-92(34-23-26-55-153)134(225)193-117(77(9)10)145(236)187-99(61-74(3)4)125(216)169-70-114(207)172-95(47-50-110(155)203)130(221)184-101(63-76(7)8)137(228)191-108(72-198)143(234)180-97-49-52-113(206)165-56-27-24-35-91(175-126(217)90(33-22-25-54-152)174-127(218)93(177-131(97)222)37-29-58-167-150(161)162)129(220)183-100(62-75(5)6)136(227)179-96(48-51-111(156)204)132(223)186-106(69-116(210)211)141(232)195-119(79(12)18-2)146(237)181-98(53-60-240-16)133(224)190-107(71-197)142(233)173-89(121(158)212)36-28-57-166-149(159)160/h19-21,31-32,39-46,74-82,88-109,117-120,197-202H,17-18,22-30,33-38,47-73,152-154H2,1-16H3,(H2,155,203)(H2,156,204)(H2,157,205)(H2,158,212)(H,165,206)(H,169,216)(H,170,215)(H,171,226)(H,172,207)(H,173,233)(H,174,218)(H,175,217)(H,176,219)(H,177,222)(H,178,229)(H,179,227)(H,180,234)(H,181,237)(H,182,213)(H,183,220)(H,184,221)(H,185,235)(H,186,223)(H,187,236)(H,188,238)(H,189,239)(H,190,224)(H,191,228)(H,192,230)(H,193,225)(H,194,214)(H,195,232)(H,196,231)(H,208,209)(H,210,211)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t78-,79+,80-,81-,82+,88-,89-,90+,91+,92-,93-,94-,95-,96+,97-,98-,99-,100+,101-,102-,103-,104-,105-,106+,107-,108-,109-,117-,118-,119+,120-/m0/s1

>  <InChI Key>
JXHJRUFXGUEHDK-VFDQBBEFSA-N

