
 CHEMBL3578018

432439  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3578018

>  <PubChem CID>
122178189

>  <Formula>
C145H218N40O29

>  <Molecular Weight>
2985.590000

>  <IUPAC Name>


>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
42

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCC(=O)NCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C=C7)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(CC8=CC=C(C=C8)O)C(=O)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(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C145H218N40O29/c1-77(2)60-103(122(150)194)172-131(203)106(62-79(5)6)175-137(209)113(70-90-73-162-96-37-21-20-36-95(90)96)182-135(207)110(67-85-30-16-15-17-31-85)179-136(208)112(69-89-34-26-33-88-32-18-19-35-94(88)89)181-127(199)98(39-23-25-56-147)167-124(196)97(38-22-24-55-146)166-120(193)54-53-119(192)163-75-116(165-84(14)187)141(213)178-105(61-78(3)4)130(202)169-100(41-28-58-160-144(154)155)128(200)183-114(71-91-74-158-76-164-91)138(210)180-111(68-87-45-49-93(189)50-46-87)134(206)174-108(64-81(9)10)133(205)184-115(72-118(149)191)139(211)176-107(63-80(7)8)132(204)177-109(65-82(11)12)140(212)185-121(83(13)186)142(214)171-101(42-29-59-161-145(156)157)125(197)170-102(51-52-117(148)190)129(201)168-99(40-27-57-159-143(152)153)126(198)173-104(123(151)195)66-86-43-47-92(188)48-44-86/h15-21,26,30-37,43-50,73-74,76-83,97-116,121,162,186,188-189H,22-25,27-29,38-42,51-72,75,146-147H2,1-14H3,(H2,148,190)(H2,149,191)(H2,150,194)(H2,151,195)(H,158,164)(H,163,192)(H,165,187)(H,166,193)(H,167,196)(H,168,201)(H,169,202)(H,170,197)(H,171,214)(H,172,203)(H,173,198)(H,174,206)(H,175,209)(H,176,211)(H,177,204)(H,178,213)(H,179,208)(H,180,210)(H,181,199)(H,182,207)(H,183,200)(H,184,205)(H,185,212)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161)/t83-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114+,115+,116?,121+/m1/s1

>  <InChI Key>
KDBNIHDNBCRMOL-CAPRCHIVSA-N

