
 CHEMBL429069

676681  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429069

>  <PubChem CID>
44388646

>  <Formula>
C209H347N57O62S

>  <Molecular Weight>
4682.472000

>  <IUPAC Name>


>  <XlogP>
-18.8

>  <Hydrogen Bond Donors>
61

>  <Hydrogen Bond Acceptors>
69

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)CNC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C209H347N57O62S/c1-27-107(18)163(258-185(305)132(66-75-160(283)284)245-201(321)164(108(19)28-2)259-186(306)133(76-86-329-26)242-176(296)121(52-37-41-80-213)231-177(297)122(53-42-81-224-208(220)221)235-187(307)134(87-101(6)7)248-190(310)137(90-104(12)13)251-192(312)139(93-115-98-226-117-48-33-32-47-116(115)117)252-184(304)128(61-70-152(217)272)243-198(318)146-55-44-84-265(146)205(325)144(92-106(16)17)256-195(315)142(96-161(285)286)255-202(322)165(109(20)29-3)260-197(317)145(100-267)257-203(323)166(110(21)30-4)261-199(319)147-56-45-85-266(147)206(326)148-57-46-83-264(148)156(276)99-227-171(291)124-62-71-155(275)230-124)200(320)244-131(65-74-159(281)282)183(303)234-119(50-35-39-78-211)174(294)239-127(60-69-151(216)271)180(300)241-130(64-73-158(279)280)182(302)233-120(51-36-40-79-212)175(295)240-129(63-72-157(277)278)181(301)232-118(49-34-38-77-210)173(293)238-126(59-68-150(215)270)179(299)237-125(58-67-149(214)269)172(292)229-112(23)169(289)228-113(24)170(290)246-140(94-153(218)273)194(314)253-141(95-154(219)274)193(313)236-123(54-43-82-225-209(222)223)178(298)247-135(88-102(8)9)188(308)249-136(89-103(10)11)189(309)250-138(91-105(14)15)191(311)254-143(97-162(287)288)196(316)263-168(114(25)268)204(324)262-167(207(327)328)111(22)31-5/h32-33,47-48,98,101-114,118-148,163-168,226,267-268H,27-31,34-46,49-97,99-100,210-213H2,1-26H3,(H2,214,269)(H2,215,270)(H2,216,271)(H2,217,272)(H2,218,273)(H2,219,274)(H,227,291)(H,228,289)(H,229,292)(H,230,275)(H,231,297)(H,232,301)(H,233,302)(H,234,303)(H,235,307)(H,236,313)(H,237,299)(H,238,293)(H,239,294)(H,240,295)(H,241,300)(H,242,296)(H,243,318)(H,244,320)(H,245,321)(H,246,290)(H,247,298)(H,248,310)(H,249,308)(H,250,309)(H,251,312)(H,252,304)(H,253,314)(H,254,311)(H,255,322)(H,256,315)(H,257,323)(H,258,305)(H,259,306)(H,260,317)(H,261,319)(H,262,324)(H,263,316)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,327,328)(H4,220,221,224)(H4,222,223,225)/t107-,108-,109-,110-,111-,112-,113-,114+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,163-,164-,165-,166-,167-,168-/m0/s1

>  <InChI Key>
ALCVKEPOROAOGQ-RBXIRDSDSA-N

