
 CHEMBL427807

668671  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427807

>  <PubChem CID>
44321641

>  <Formula>
C204H337N63O64

>  <Molecular Weight>
4696.317000

>  <IUPAC Name>


>  <XlogP>
-18.8

>  <Hydrogen Bond Donors>
69

>  <Hydrogen Bond Acceptors>
71

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C4CCCN4C(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]4CCCN4C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C204H337N63O64/c1-28-100(20)154(262-191(323)140(90-271)257-180(312)127(75-96(12)13)247-189(321)138(88-269)259-192(324)141-52-42-70-267(141)199(331)136(83-146(210)279)255-163(295)111(205)81-150(286)287)193(325)254-135(85-152(290)291)185(317)246-129(77-98(16)17)187(319)266-159(107(27)274)198(330)253-131(79-109-45-35-32-36-46-109)181(313)248-132(80-110-86-222-91-228-110)183(315)245-126(74-95(10)11)178(310)243-124(72-93(6)7)176(308)235-116(51-41-69-227-204(220)221)174(306)265-158(106(26)273)197(329)251-128(76-97(14)15)179(311)244-125(73-94(8)9)177(309)239-122(58-64-149(284)285)170(302)242-123(71-92(4)5)175(307)230-104(24)161(293)231-114(49-39-67-225-202(216)217)173(305)264-157(105(25)272)196(328)241-119(55-61-144(208)277)171(303)256-137(87-268)188(320)240-117(53-59-142(206)275)166(298)234-113(48-38-66-224-201(214)215)165(297)238-121(57-63-148(282)283)168(300)233-112(47-37-65-223-200(212)213)164(296)229-103(23)162(294)232-120(56-62-147(280)281)167(299)237-118(54-60-143(207)276)169(301)249-133(82-145(209)278)184(316)236-115(50-40-68-226-203(218)219)172(304)261-156(102(22)30-3)195(327)263-155(101(21)29-2)194(326)252-130(78-108-43-33-31-34-44-108)182(314)250-134(84-151(288)289)186(318)258-139(89-270)190(322)260-153(99(18)19)160(211)292/h31-36,43-46,86,91-107,111-141,153-159,268-274H,28-30,37-42,47-85,87-90,205H2,1-27H3,(H2,206,275)(H2,207,276)(H2,208,277)(H2,209,278)(H2,210,279)(H2,211,292)(H,222,228)(H,229,296)(H,230,307)(H,231,293)(H,232,294)(H,233,300)(H,234,298)(H,235,308)(H,236,316)(H,237,299)(H,238,297)(H,239,309)(H,240,320)(H,241,328)(H,242,302)(H,243,310)(H,244,311)(H,245,315)(H,246,317)(H,247,321)(H,248,313)(H,249,301)(H,250,314)(H,251,329)(H,252,326)(H,253,330)(H,254,325)(H,255,295)(H,256,303)(H,257,312)(H,258,318)(H,259,324)(H,260,322)(H,261,304)(H,262,323)(H,263,327)(H,264,305)(H,265,306)(H,266,319)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,212,213,223)(H4,214,215,224)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)/t100-,101-,102-,103-,104-,105+,106+,107+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141+,153-,154-,155-,156-,157-,158-,159-/m0/s1

>  <InChI Key>
BIIOOWPFSOAZSO-PSXOHVDKSA-N

