
 CHEMBL442492

474483  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL442492

>  <PubChem CID>
44279576

>  <Formula>
C165H224N36O49

>  <Molecular Weight>
3495.810000

>  <IUPAC Name>


>  <XlogP>
-11.0

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
55

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC=N1)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)N

>  <InChI Std. ID>
InChI=1S/C165H224N36O49/c1-86(2)66-114(148(233)193-123(75-97-80-174-105-33-18-17-32-103(97)105)157(242)183-113(57-61-133(215)216)147(232)201-137(88(5)6)163(248)196-122(70-92-30-15-10-16-31-92)156(241)197-126(164(249)250)79-136(221)222)185-145(230)111(55-59-131(211)212)182-144(229)110(54-58-130(209)210)177-138(223)89(7)176-140(225)106(34-19-22-62-166)178-141(226)107(35-20-23-63-167)181-161(246)128(83-203)200-159(244)125(78-135(219)220)194-149(234)115(67-87(3)4)186-151(236)119(72-94-40-48-100(206)49-41-94)187-142(227)109(37-25-65-173-165(170)171)180-158(243)124(77-134(217)218)195-155(240)121(74-96-44-52-102(208)53-45-96)192-162(247)129(84-204)199-143(228)108(36-21-24-64-168)179-150(235)118(71-93-38-46-99(205)47-39-93)190-153(238)117(69-91-28-13-9-14-29-91)189-154(239)120(73-95-42-50-101(207)51-43-95)191-152(237)116(68-90-26-11-8-12-27-90)188-146(231)112(56-60-132(213)214)184-160(245)127(82-202)198-139(224)104(169)76-98-81-172-85-175-98/h8-18,26-33,38-53,80-81,85-89,104,106-129,137,174,202-208H,19-25,34-37,54-79,82-84,166-169H2,1-7H3,(H,172,175)(H,176,225)(H,177,223)(H,178,226)(H,179,235)(H,180,243)(H,181,246)(H,182,229)(H,183,242)(H,184,245)(H,185,230)(H,186,236)(H,187,227)(H,188,231)(H,189,239)(H,190,238)(H,191,237)(H,192,247)(H,193,233)(H,194,234)(H,195,240)(H,196,248)(H,197,241)(H,198,224)(H,199,228)(H,200,244)(H,201,232)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,249,250)(H4,170,171,173)/t89-,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,137-/m0/s1

>  <InChI Key>
OESQURJBXPRJKK-AZPHSWJESA-N

