
 CHEMBL411590

685692  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411590

>  <PubChem CID>
44388703

>  <Formula>
C217H350N56O61S

>  <Molecular Weight>
4751.578000

>  <IUPAC Name>


>  <XlogP>
-14.8

>  <Hydrogen Bond Donors>
60

>  <Hydrogen Bond Acceptors>
68

>  <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(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC5=CC=CC=C5C=C4)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)C6CCCN6C(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8

>  <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](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)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]6CCCN6C(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@@H]8CCC(=O)N8

>  <InChI Std. ID>
InChI=1S/C217H350N56O61S/c1-27-113(18)171(208(326)250-139(70-78-167(287)288)191(309)241-128(54-37-41-82-219)182(300)246-136(66-74-160(224)278)188(306)248-138(69-77-166(285)286)190(308)240-129(55-38-42-83-220)183(301)247-137(68-76-165(283)284)189(307)239-127(53-36-40-81-218)181(299)245-135(65-73-159(223)277)187(305)244-134(64-72-158(222)276)180(298)236-118(23)177(295)235-119(24)178(296)252-149(100-161(225)279)202(320)259-150(101-162(226)280)201(319)243-132(58-45-86-232-217(229)230)186(304)253-143(92-108(8)9)195(313)254-144(93-109(10)11)196(314)255-145(94-110(12)13)197(315)260-152(103-170(293)294)204(322)270-176(120(25)275)212(330)269-175(215(333)334)117(22)31-5)265-192(310)140(71-79-168(289)290)251-209(327)172(114(19)28-2)266-193(311)141(80-90-335-26)249-184(302)130(56-39-43-84-221)238-185(303)131(57-44-85-231-216(227)228)242-194(312)142(91-107(6)7)256-199(317)147(98-121-62-63-122-49-32-33-50-123(122)97-121)257-200(318)148(99-124-104-233-126-52-35-34-51-125(124)126)258-198(316)146(95-111(14)15)261-206(324)155-59-46-88-272(155)213(331)153(96-112(16)17)263-203(321)151(102-169(291)292)262-210(328)173(115(20)29-3)267-205(323)154(106-274)264-211(329)174(116(21)30-4)268-207(325)156-60-47-89-273(156)214(332)157-61-48-87-271(157)164(282)105-234-179(297)133-67-75-163(281)237-133/h32-35,49-52,62-63,97,104,107-120,127-157,171-176,233,274-275H,27-31,36-48,53-61,64-96,98-103,105-106,218-221H2,1-26H3,(H2,222,276)(H2,223,277)(H2,224,278)(H2,225,279)(H2,226,280)(H,234,297)(H,235,295)(H,236,298)(H,237,281)(H,238,303)(H,239,307)(H,240,308)(H,241,309)(H,242,312)(H,243,319)(H,244,305)(H,245,299)(H,246,300)(H,247,301)(H,248,306)(H,249,302)(H,250,326)(H,251,327)(H,252,296)(H,253,304)(H,254,313)(H,255,314)(H,256,317)(H,257,318)(H,258,316)(H,259,320)(H,260,315)(H,261,324)(H,262,328)(H,263,321)(H,264,329)(H,265,310)(H,266,311)(H,267,323)(H,268,325)(H,269,330)(H,270,322)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,333,334)(H4,227,228,231)(H4,229,230,232)/t113-,114-,115-,116-,117-,118-,119-,120+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,171-,172-,173-,174-,175-,176-/m0/s1

>  <InChI Key>
AXLZBIVDKUWDCD-XQWFNMSYSA-N

