
 CHEMBL3823225

476480  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823225

>  <PubChem CID>
127051386

>  <Formula>
C152H234N42O48

>  <Molecular Weight>
3417.790000

>  <IUPAC Name>


>  <XlogP>
-13.8

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
52

>  <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(=O)N)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)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CCCC[C@@H](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(=O)N)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)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C152H234N42O48/c1-19-23-40-89(173-130(221)92(45-47-113(204)205)174-139(230)103(61-115(208)209)185-146(237)107(68-196)189-135(226)96(53-81-35-26-24-27-36-81)179-145(236)106(67-195)188-126(217)78(16)169-133(224)102(60-114(206)207)170-112(203)66-165-127(218)86(154)56-84-65-162-69-166-84)128(219)181-101(59-111(158)202)144(235)194-122(80(18)198)151(242)192-120(75(13)22-4)149(240)186-94(51-71(7)8)134(225)184-105(63-117(212)213)141(232)182-99(57-109(156)200)137(228)176-93(50-70(5)6)132(223)168-76(14)124(215)167-77(15)125(216)172-90(43-34-49-163-152(160)161)129(220)183-104(62-116(210)211)140(231)178-97(54-82-37-28-25-29-38-82)143(234)191-119(74(12)21-3)148(239)187-100(58-110(157)201)138(229)180-98(55-83-64-164-87-41-31-30-39-85(83)87)136(227)177-95(52-72(9)10)142(233)190-118(73(11)20-2)147(238)175-91(44-46-108(155)199)131(222)193-121(79(17)197)150(241)171-88(123(159)214)42-32-33-48-153/h24-31,35-39,41,64-65,69-80,86,88-107,118-122,164,195-198H,19-23,32-34,40,42-63,66-68,153-154H2,1-18H3,(H2,155,199)(H2,156,200)(H2,157,201)(H2,158,202)(H2,159,214)(H,162,166)(H,165,218)(H,167,215)(H,168,223)(H,169,224)(H,170,203)(H,171,241)(H,172,216)(H,173,221)(H,174,230)(H,175,238)(H,176,228)(H,177,227)(H,178,231)(H,179,236)(H,180,229)(H,181,219)(H,182,232)(H,183,220)(H,184,225)(H,185,237)(H,186,240)(H,187,239)(H,188,217)(H,189,226)(H,190,233)(H,191,234)(H,192,242)(H,193,222)(H,194,235)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,160,161,163)/t73-,74-,75-,76-,77-,78+,79+,80+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-/m0/s1

>  <InChI Key>
HHMWJQDSMXNGNY-NWVRSKSDSA-N

