
 CHEMBL1791208

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

>  <Chemical Name>
CHEMBL1791208

>  <PubChem CID>
56664721

>  <Formula>
C151H247N45O43S

>  <Molecular Weight>
3412.969000

>  <IUPAC Name>


>  <XlogP>
-14.9

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
50

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)N3)C)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](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](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCCNC(=O)CC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3)C)CC(=O)O)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C151H247N45O43S/c1-17-79(12)119(147(238)181-98(52-59-240-16)133(224)191-109(72-198)144(235)173-89(121(158)212)35-27-56-166-149(159)160)195-142(233)107(69-117(210)211)188-131(222)96(47-50-112(156)204)180-136(227)100(61-75(4)5)184-137(228)101(62-76(6)7)182-129(220)91(32-21-24-53-152)177-126(217)93(36-28-57-167-150(161)162)175-123(214)81(14)171-143(234)108(71-197)192-138(229)102(63-77(8)9)183-130(221)95(46-49-111(155)203)172-115(207)70-169-125(216)99(60-74(2)3)189-146(237)118(78(10)11)194-134(225)92(33-22-25-54-153)178-127(218)94(37-29-58-168-151(163)164)179-139(230)103(66-85-40-44-87(202)45-41-85)186-145(236)110(73-199)193-140(231)105(67-113(157)205)190-148(239)120(82(15)200)196-141(232)104(65-83-30-19-18-20-31-83)185-128(219)90-34-23-26-55-165-114(206)51-48-97(176-124(215)88(154)64-84-38-42-86(201)43-39-84)132(223)187-106(68-116(208)209)135(226)170-80(13)122(213)174-90/h18-20,30-31,38-45,74-82,88-110,118-120,197-202H,17,21-29,32-37,46-73,152-154H2,1-16H3,(H2,155,203)(H2,156,204)(H2,157,205)(H2,158,212)(H,165,206)(H,169,216)(H,170,226)(H,171,234)(H,172,207)(H,173,235)(H,174,213)(H,175,214)(H,176,215)(H,177,217)(H,178,218)(H,179,230)(H,180,227)(H,181,238)(H,182,220)(H,183,221)(H,184,228)(H,185,219)(H,186,236)(H,187,223)(H,188,222)(H,189,237)(H,190,239)(H,191,224)(H,192,229)(H,193,231)(H,194,225)(H,195,233)(H,196,232)(H,208,209)(H,210,211)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t79-,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-,110-,118-,119-,120-/m0/s1

>  <InChI Key>
LMQHLJQEGGEMOG-PSBSXYBFSA-N

