
 CHEMBL3824332

531537  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3824332

>  <PubChem CID>
127048585

>  <Formula>
C175H260ClN43O52

>  <Molecular Weight>
3833.704000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
56

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC(=CC=C1)Cl)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)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)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(=CC=C1)Cl)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[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)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/C175H260ClN43O52/c1-21-26-51-106(195-151(248)110(56-58-131(229)230)196-160(257)122(74-134(235)236)209-167(264)126(82-221)212-157(254)116(66-97-44-32-28-33-45-97)205-166(263)125(81-220)193-130(228)80-188-148(245)121(73-133(233)234)192-129(227)79-187-147(244)104(178)70-102-78-184-83-189-102)149(246)202-118(68-99-48-40-49-101(176)64-99)165(262)218-143(95(20)224)174(271)216-139(89(14)24-4)170(267)210-113(62-85(8)9)155(252)208-124(76-136(239)240)162(259)203-115(65-96-42-30-27-31-43-96)156(253)200-112(61-84(6)7)154(251)191-91(16)145(242)190-92(17)146(243)194-108(54-41-60-185-175(182)183)150(247)207-123(75-135(237)238)161(258)204-117(67-98-46-34-29-35-47-98)164(261)215-138(88(13)23-3)169(266)211-120(71-128(180)226)159(256)206-119(69-100-77-186-105-52-37-36-50-103(100)105)158(255)201-114(63-86(10)11)163(260)214-137(87(12)22-2)168(265)198-109(55-57-127(179)225)153(250)217-141(93(18)222)172(269)197-107(53-38-39-59-177)152(249)213-140(90(15)25-5)171(268)219-142(94(19)223)173(270)199-111(144(181)241)72-132(231)232/h27-37,40,42-50,52,64,77-78,83-95,104,106-126,137-143,186,220-224H,21-26,38-39,41,51,53-63,65-76,79-82,177-178H2,1-20H3,(H2,179,225)(H2,180,226)(H2,181,241)(H,184,189)(H,187,244)(H,188,245)(H,190,242)(H,191,251)(H,192,227)(H,193,228)(H,194,243)(H,195,248)(H,196,257)(H,197,269)(H,198,265)(H,199,270)(H,200,253)(H,201,255)(H,202,246)(H,203,259)(H,204,258)(H,205,263)(H,206,256)(H,207,247)(H,208,252)(H,209,264)(H,210,267)(H,211,266)(H,212,254)(H,213,249)(H,214,260)(H,215,261)(H,216,271)(H,217,250)(H,218,262)(H,219,268)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,182,183,185)/t87-,88-,89-,90-,91-,92-,93+,94+,95+,104-,106?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,137-,138-,139-,140-,141-,142-,143-/m0/s1

>  <InChI Key>
GVSOLCMWNQVQHF-NZPSGTDLSA-N

