
 CHEMBL3578016

425432  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3578016

>  <PubChem CID>
122178187

>  <Formula>
C143H215N39O28

>  <Molecular Weight>
2928.538000

>  <IUPAC Name>


>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
41

>  <Hydrogen Bond Acceptors>
34

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CCCCNC(=O)CCCCCNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CC=CC8=CC=CC=C87)NC(=O)C(CCCCN)N)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H](CC7=CC=CC8=CC=CC=C87)NC(=O)[C@H](CCCCN)N)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C143H215N39O28/c1-78(2)63-105(172-124(194)98(164-84(12)184)40-23-26-58-157-119(190)44-17-14-25-59-158-123(193)102(53-55-116(146)187)167-130(200)106(64-79(3)4)174-136(206)113(72-90-75-162-97-39-21-20-37-95(90)97)179-134(204)110(69-85-31-15-13-16-32-85)177-135(205)112(171-122(192)96(145)38-22-24-57-144)71-89-35-27-34-88-33-18-19-36-94(88)89)129(199)166-100(42-29-61-160-142(152)153)127(197)180-114(73-91-76-156-77-163-91)137(207)178-111(70-87-47-51-93(186)52-48-87)133(203)173-108(66-81(7)8)132(202)181-115(74-118(148)189)138(208)175-107(65-80(5)6)131(201)176-109(67-82(9)10)139(209)182-120(83(11)183)140(210)169-101(43-30-62-161-143(154)155)125(195)168-103(54-56-117(147)188)128(198)165-99(41-28-60-159-141(150)151)126(196)170-104(121(149)191)68-86-45-49-92(185)50-46-86/h13,15-16,18-21,27,31-37,39,45-52,75-83,96,98-115,120,162,183,185-186H,14,17,22-26,28-30,38,40-44,53-74,144-145H2,1-12H3,(H2,146,187)(H2,147,188)(H2,148,189)(H2,149,191)(H,156,163)(H,157,190)(H,158,193)(H,164,184)(H,165,198)(H,166,199)(H,167,200)(H,168,195)(H,169,210)(H,170,196)(H,171,192)(H,172,194)(H,173,203)(H,174,206)(H,175,208)(H,176,201)(H,177,205)(H,178,207)(H,179,204)(H,180,197)(H,181,202)(H,182,209)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t83-,96+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112-,113-,114+,115+,120+/m1/s1

>  <InChI Key>
CIWUKKQOWZYTKU-YUQUQSSBSA-N

