
 CHEMBL3822727

478482  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3822727

>  <PubChem CID>
127051710

>  <Formula>
C153H237N41O47

>  <Molecular Weight>
3402.819000

>  <IUPAC Name>


>  <XlogP>
-11.3

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)N)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(CC(C)C)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(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)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(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@@H](CC(=O)N)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](CC(C)C)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](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)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](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C153H237N41O47/c1-20-24-41-91(174-132(221)94(46-48-115(204)205)175-140(229)105(62-117(208)209)186-147(236)109(70-196)189-137(226)99(55-83-36-27-25-28-37-83)181-146(235)108(69-195)171-114(203)68-166-129(218)104(61-116(206)207)170-113(202)67-165-128(217)88(155)58-86-66-162-71-167-86)130(219)183-103(60-112(158)201)145(234)194-124(82(19)198)152(241)192-122(78(15)23-4)150(239)187-97(53-74(9)10)136(225)185-107(64-119(212)213)141(230)178-96(52-73(7)8)135(224)177-95(51-72(5)6)134(223)169-79(16)126(215)168-80(17)127(216)173-92(44-35-50-163-153(160)161)131(220)184-106(63-118(210)211)142(231)180-100(56-84-38-29-26-30-39-84)144(233)191-121(77(14)22-3)149(238)188-102(59-111(157)200)139(228)182-101(57-85-65-164-89-42-32-31-40-87(85)89)138(227)179-98(54-75(11)12)143(232)190-120(76(13)21-2)148(237)176-93(45-47-110(156)199)133(222)193-123(81(18)197)151(240)172-90(125(159)214)43-33-34-49-154/h25-32,36-40,42,65-66,71-82,88,90-109,120-124,164,195-198H,20-24,33-35,41,43-64,67-70,154-155H2,1-19H3,(H2,156,199)(H2,157,200)(H2,158,201)(H2,159,214)(H,162,167)(H,165,217)(H,166,218)(H,168,215)(H,169,223)(H,170,202)(H,171,203)(H,172,240)(H,173,216)(H,174,221)(H,175,229)(H,176,237)(H,177,224)(H,178,230)(H,179,227)(H,180,231)(H,181,235)(H,182,228)(H,183,219)(H,184,220)(H,185,225)(H,186,236)(H,187,239)(H,188,238)(H,189,226)(H,190,232)(H,191,233)(H,192,241)(H,193,222)(H,194,234)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,160,161,163)/t76-,77-,78-,79-,80-,81+,82+,88-,90-,91?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-,124-/m0/s1

>  <InChI Key>
QDCMKECMGFXMOY-IACZYNGRSA-N

