
 CHEMBL1791209

488491  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791209

>  <PubChem CID>
56668134

>  <Formula>
C153H252N42O41

>  <Molecular Weight>
3335.952000

>  <IUPAC Name>


>  <XlogP>
-7.5

>  <Hydrogen Bond Donors>
47

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCCCC1C(=O)NC(C(=O)NC(CCCCNCC(=O)CC(C(=O)NC(C(=O)N1)C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)(CC4=CC=C(C=C4)O)N)C(=O)N)CO

>  <Isomeric SMILES>
CCCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCNCC(=O)C[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@](C)(CC4=CC=C(C=C4)O)N)C(=O)N)CO

>  <InChI Std. ID>
InChI=1S/C153H252N42O41/c1-22-25-39-95-130(216)189-112(74-197)144(230)172-94(122(159)208)40-31-34-59-165-72-93(202)68-108(142(228)194-120(82(15)24-3)147(233)179-95)185-132(218)101(54-56-115(157)204)178-136(222)103(63-77(6)7)183-137(223)104(64-78(8)9)181-129(215)96(41-29-32-57-154)175-127(213)98(43-35-60-166-151(160)161)173-123(209)84(17)170-143(229)111(73-196)190-138(224)105(65-79(10)11)182-131(217)100(53-55-114(156)203)174-124(210)83(16)168-134(220)102(62-76(4)5)186-146(232)118(80(12)13)192-133(219)97(42-30-33-58-155)176-128(214)99(44-36-61-167-152(162)163)177-139(225)106(67-89-45-49-91(200)50-46-89)184-145(231)113(75-198)191-140(226)109(69-116(158)205)188-149(235)121(87(20)199)195-141(227)107(66-88-37-27-26-28-38-88)187-148(234)119(81(14)23-2)193-126(212)85(18)169-135(221)110(70-117(206)207)180-125(211)86(19)171-150(236)153(21,164)71-90-47-51-92(201)52-48-90/h26-28,37-38,45-52,76-87,94-113,118-121,165,196-201H,22-25,29-36,39-44,53-75,154-155,164H2,1-21H3,(H2,156,203)(H2,157,204)(H2,158,205)(H2,159,208)(H,168,220)(H,169,221)(H,170,229)(H,171,236)(H,172,230)(H,173,209)(H,174,210)(H,175,213)(H,176,214)(H,177,225)(H,178,222)(H,179,233)(H,180,211)(H,181,215)(H,182,217)(H,183,223)(H,184,231)(H,185,218)(H,186,232)(H,187,234)(H,188,235)(H,189,216)(H,190,224)(H,191,226)(H,192,219)(H,193,212)(H,194,228)(H,195,227)(H,206,207)(H4,160,161,166)(H4,162,163,167)/t81-,82-,83-,84-,85-,86-,87+,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-,110-,111-,112-,113-,118-,119-,120-,121-,153-/m0/s1

>  <InChI Key>
IBGJAKGRUHFCMH-LQRGBUJASA-N

