
 CHEMBL3824227

419423  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3824227

>  <PubChem CID>
127052022

>  <Formula>
C135H203N37O43S

>  <Molecular Weight>
3064.385000

>  <IUPAC Name>


>  <XlogP>
-9.9

>  <Hydrogen Bond Donors>
44

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C135H203N37O43S/c1-17-65(10)106(110(140)191)169-127(208)83(43-64(8)9)157-121(202)86(46-73-55-145-77-34-27-26-33-75(73)77)160-123(204)88(49-97(138)177)167-132(213)107(66(11)18-2)170-128(209)85(45-72-31-24-21-25-32-72)158-125(206)92(53-104(187)188)163-115(196)78(35-28-39-144-135(141)142)153-112(193)69(14)149-111(192)68(13)150-118(199)81(41-62(4)5)156-122(203)87(48-96(137)176)162-126(207)93(54-105(189)190)164-119(200)82(42-63(6)7)166-133(214)108(67(12)19-3)171-134(215)109(70(15)175)172-129(210)89(50-98(139)178)161-117(198)80(38-40-216-16)155-116(197)79(36-37-101(181)182)154-124(205)91(52-103(185)186)165-131(212)95(60-174)168-120(201)84(44-71-29-22-20-23-30-71)159-130(211)94(59-173)152-100(180)58-147-114(195)90(51-102(183)184)151-99(179)57-146-113(194)76(136)47-74-56-143-61-148-74/h20-27,29-34,55-56,61-70,76,78-95,106-109,145,173-175H,17-19,28,35-54,57-60,136H2,1-16H3,(H2,137,176)(H2,138,177)(H2,139,178)(H2,140,191)(H,143,148)(H,146,194)(H,147,195)(H,149,192)(H,150,199)(H,151,179)(H,152,180)(H,153,193)(H,154,205)(H,155,197)(H,156,203)(H,157,202)(H,158,206)(H,159,211)(H,160,204)(H,161,198)(H,162,207)(H,163,196)(H,164,200)(H,165,212)(H,166,214)(H,167,213)(H,168,201)(H,169,208)(H,170,209)(H,171,215)(H,172,210)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H4,141,142,144)/t65-,66-,67-,68-,69-,70+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,106-,107-,108-,109-/m0/s1

>  <InChI Key>
SWPUQXXSBVZZRO-WJQKXKDUSA-N

