
 CHEMBL3628739

530531  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3628739

>  <PubChem CID>
16138449

>  <Formula>
C161H274N48O46S

>  <Molecular Weight>
3650.313000

>  <IUPAC Name>


>  <XlogP>
-20.2

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
55

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C161H274N48O46S/c1-21-84(14)126(130(172)226)206-159(255)129(89(19)210)209-156(252)115(76-125(224)225)205-152(248)111(71-83(12)13)202-150(246)109(69-81(8)9)201-149(245)108(68-80(6)7)199-140(236)98(44-36-65-179-161(175)176)188-154(250)114(75-120(171)215)204-155(251)113(74-119(170)214)197-132(228)88(18)181-131(227)87(17)182-134(230)99(45-52-116(167)211)189-141(237)100(46-53-117(168)212)190-135(231)93(39-27-31-60-162)184-143(239)102(48-55-121(216)217)192-137(233)95(41-29-33-62-164)185-144(240)103(49-56-122(218)219)193-142(238)101(47-54-118(169)213)191-136(232)94(40-28-32-61-163)186-145(241)104(50-57-123(220)221)195-157(253)127(85(15)22-2)207-146(242)105(51-58-124(222)223)196-158(254)128(86(16)23-3)208-147(243)106(59-66-256-20)194-138(234)96(42-30-34-63-165)183-139(235)97(43-35-64-178-160(173)174)187-148(244)107(67-79(4)5)200-151(247)110(70-82(10)11)203-153(249)112(73-91-77-177-78-180-91)198-133(229)92(166)72-90-37-25-24-26-38-90/h24-26,37-38,77-89,92-115,126-129,210H,21-23,27-36,39-76,162-166H2,1-20H3,(H2,167,211)(H2,168,212)(H2,169,213)(H2,170,214)(H2,171,215)(H2,172,226)(H,177,180)(H,181,227)(H,182,230)(H,183,235)(H,184,239)(H,185,240)(H,186,241)(H,187,244)(H,188,250)(H,189,237)(H,190,231)(H,191,232)(H,192,233)(H,193,238)(H,194,234)(H,195,253)(H,196,254)(H,197,228)(H,198,229)(H,199,236)(H,200,247)(H,201,245)(H,202,246)(H,203,249)(H,204,251)(H,205,248)(H,206,255)(H,207,242)(H,208,243)(H,209,252)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,173,174,178)(H4,175,176,179)/t84-,85-,86-,87-,88-,89+,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-/m0/s1

>  <InChI Key>
INBLUEDNNZCTNZ-JBNJRNGTSA-N

