
 CHEMBL3823291

482488  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823291

>  <PubChem CID>
127052936

>  <Formula>
C159H236N40O46S

>  <Molecular Weight>
3475.931000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CS1)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC7=CN=CN7)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CC1=CC=CS1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC7=CN=CN7)N

>  <InChI Std. ID>
InChI=1S/C159H236N40O46S/c1-18-22-46-98(179-138(225)101(51-53-121(208)209)180-146(233)112(68-123(212)213)191-153(240)116(76-201)194-143(230)106(61-89-40-28-24-29-41-89)186-152(239)115(75-200)176-120(207)74-171-135(222)111(67-122(210)211)175-119(206)73-170-134(221)95(161)64-92-72-167-77-172-92)136(223)188-109(65-93-44-37-56-246-93)151(238)199-130(87(17)203)158(245)197-128(83(13)21-4)156(243)192-103(58-79(7)8)141(228)190-114(70-125(216)217)148(235)184-105(60-88-38-26-23-27-39-88)142(229)182-102(57-78(5)6)140(227)174-84(14)132(219)173-85(15)133(220)178-99(49-36-55-168-159(165)166)137(224)189-113(69-124(214)215)147(234)185-107(62-90-42-30-25-31-43-90)150(237)196-127(82(12)20-3)155(242)193-110(66-118(163)205)145(232)187-108(63-91-71-169-96-47-33-32-45-94(91)96)144(231)183-104(59-80(9)10)149(236)195-126(81(11)19-2)154(241)181-100(50-52-117(162)204)139(226)198-129(86(16)202)157(244)177-97(131(164)218)48-34-35-54-160/h23-33,37-45,47,56,71-72,77-87,95,97-116,126-130,169,200-203H,18-22,34-36,46,48-55,57-70,73-76,160-161H2,1-17H3,(H2,162,204)(H2,163,205)(H2,164,218)(H,167,172)(H,170,221)(H,171,222)(H,173,219)(H,174,227)(H,175,206)(H,176,207)(H,177,244)(H,178,220)(H,179,225)(H,180,233)(H,181,241)(H,182,229)(H,183,231)(H,184,235)(H,185,234)(H,186,239)(H,187,232)(H,188,223)(H,189,224)(H,190,228)(H,191,240)(H,192,243)(H,193,242)(H,194,230)(H,195,236)(H,196,237)(H,197,245)(H,198,226)(H,199,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,165,166,168)/t81-,82-,83-,84-,85-,86+,87+,95-,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-,129-,130-/m0/s1

>  <InChI Key>
RVSCOJKZJYIDGD-RNKYZVCFSA-N

