
 CHEMBL438220

680686  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438220

>  <PubChem CID>
44388682

>  <Formula>
C213H348N56O62S

>  <Molecular Weight>
4717.517000

>  <IUPAC Name>


>  <XlogP>
-16.4

>  <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(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)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)C5CCCN5C(=O)C6CCCN6C(=O)CNC(=O)C7CCC(=O)N7

>  <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](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)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]5CCCN5C(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@@H]7CCC(=O)N7

>  <InChI Std. ID>
InChI=1S/C213H348N56O62S/c1-27-110(18)167(261-188(307)136(69-77-164(286)287)247-205(324)168(111(19)28-2)262-189(308)137(78-88-332-26)245-180(299)126(52-37-41-82-217)234-181(300)127(53-42-83-227-212(223)224)238-190(309)138(89-104(6)7)250-193(312)141(92-107(12)13)253-196(315)144(96-119-101-229-122-48-33-32-47-121(119)122)254-195(314)143(95-118-58-60-120(272)61-59-118)257-202(321)151-55-44-86-268(151)209(328)149(94-109(16)17)259-199(318)147(99-165(288)289)258-206(325)169(112(20)29-3)263-201(320)150(103-270)260-207(326)170(113(21)30-4)264-203(322)152-56-45-87-269(152)210(329)153-57-46-85-267(153)160(279)102-230-175(294)129-65-73-159(278)233-129)204(323)246-135(68-76-163(284)285)187(306)237-124(50-35-39-80-215)178(297)242-132(64-72-156(220)275)184(303)244-134(67-75-162(282)283)186(305)236-125(51-36-40-81-216)179(298)243-133(66-74-161(280)281)185(304)235-123(49-34-38-79-214)177(296)241-131(63-71-155(219)274)183(302)240-130(62-70-154(218)273)176(295)232-115(23)173(292)231-116(24)174(293)248-145(97-157(221)276)198(317)255-146(98-158(222)277)197(316)239-128(54-43-84-228-213(225)226)182(301)249-139(90-105(8)9)191(310)251-140(91-106(10)11)192(311)252-142(93-108(14)15)194(313)256-148(100-166(290)291)200(319)266-172(117(25)271)208(327)265-171(211(330)331)114(22)31-5/h32-33,47-48,58-61,101,104-117,123-153,167-172,229,270-272H,27-31,34-46,49-57,62-100,102-103,214-217H2,1-26H3,(H2,218,273)(H2,219,274)(H2,220,275)(H2,221,276)(H2,222,277)(H,230,294)(H,231,292)(H,232,295)(H,233,278)(H,234,300)(H,235,304)(H,236,305)(H,237,306)(H,238,309)(H,239,316)(H,240,302)(H,241,296)(H,242,297)(H,243,298)(H,244,303)(H,245,299)(H,246,323)(H,247,324)(H,248,293)(H,249,301)(H,250,312)(H,251,310)(H,252,311)(H,253,315)(H,254,314)(H,255,317)(H,256,313)(H,257,321)(H,258,325)(H,259,318)(H,260,326)(H,261,307)(H,262,308)(H,263,320)(H,264,322)(H,265,327)(H,266,319)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,330,331)(H4,223,224,227)(H4,225,226,228)/t110-,111-,112-,113-,114-,115-,116-,117+,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-,149-,150-,151-,152-,153-,167-,168-,169-,170-,171-,172-/m0/s1

>  <InChI Key>
HCVAKFSHSKIFAJ-DIRGZSKQSA-N

