
 CHEMBL2370920

581583  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370920

>  <PubChem CID>
73351613

>  <Formula>
C180H299N47O55

>  <Molecular Weight>
4001.646000

>  <IUPAC Name>


>  <XlogP>
-15.8

>  <Hydrogen Bond Donors>
54

>  <Hydrogen Bond Acceptors>
61

>  <Canonical SMILES>
CCCCC(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)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](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)O)C(=O)N[C@@H](CCC(=O)O)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]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C180H299N47O55/c1-25-29-46-104(198-149(254)105(47-33-38-69-181)199-153(258)110(52-43-74-193-178(189)190)204-166(271)122(78-93(11)12)222-176(281)179(23,85-94(13)14)226-172(277)124(80-103-87-191-89-194-103)218-167(272)123(79-102-44-31-30-32-45-102)217-171(276)129(88-228)221-165(270)121(77-92(9)10)216-170(275)127(83-140(246)247)197-101(22)229)161(266)223-143(97(18)27-3)175(280)212-118(60-68-139(244)245)162(267)224-144(98(19)28-4)174(279)211-117(59-67-138(242)243)159(264)202-106(48-34-39-70-182)150(255)205-111(53-61-130(185)230)155(260)209-115(57-65-136(238)239)157(262)201-107(49-35-40-71-183)151(256)207-114(56-64-135(236)237)156(261)200-108(50-36-41-72-184)152(257)208-116(58-66-137(240)241)158(263)206-113(55-63-134(234)235)148(253)196-99(20)146(251)195-100(21)147(252)213-125(81-131(186)231)169(274)219-126(82-132(187)232)168(273)210-112-54-62-133(233)192-73-42-37-51-109(203-163(268)119(75-90(5)6)215-164(269)120(76-91(7)8)214-160(112)265)154(259)220-128(84-141(248)249)173(278)227-180(24,86-95(15)16)177(282)225-142(145(188)250)96(17)26-2/h30-32,44-45,87,89-100,104-129,142-144,228H,25-29,33-43,46-86,88,181-184H2,1-24H3,(H2,185,230)(H2,186,231)(H2,187,232)(H2,188,250)(H,191,194)(H,192,233)(H,195,251)(H,196,253)(H,197,229)(H,198,254)(H,199,258)(H,200,261)(H,201,262)(H,202,264)(H,203,268)(H,204,271)(H,205,255)(H,206,263)(H,207,256)(H,208,257)(H,209,260)(H,210,273)(H,211,279)(H,212,280)(H,213,252)(H,214,265)(H,215,269)(H,216,275)(H,217,276)(H,218,272)(H,219,274)(H,220,259)(H,221,270)(H,222,281)(H,223,266)(H,224,267)(H,225,282)(H,226,277)(H,227,278)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,193)/t96-,97-,98-,99-,100-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123+,124-,125-,126-,127-,128-,129-,142-,143-,144-,179-,180-/m0/s1

>  <InChI Key>
XGXIHZDUWWOBMJ-IFXIEYSYSA-N

