
 CHEMBL2114075

450452  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2114075

>  <PubChem CID>
71456270

>  <Formula>
C141H231N39O39

>  <Molecular Weight>
3096.633000

>  <IUPAC Name>


>  <XlogP>
-9.8

>  <Hydrogen Bond Donors>
44

>  <Hydrogen Bond Acceptors>
44

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C141H231N39O39/c1-21-74(15)111(178-117(197)78(19)157-126(206)100(63-108(190)191)166-116(196)76(17)156-118(198)85(144)59-81-38-42-83(184)43-39-81)138(218)173-98(60-80-32-24-23-25-33-80)132(212)180-113(79(20)183)139(219)174-99(62-106(147)188)131(211)176-103(67-182)135(215)170-97(61-82-40-44-84(185)45-41-82)130(210)163-89(37-31-53-154-141(151)152)121(201)162-87(35-27-29-51-143)125(205)177-110(73(13)14)136(216)172-93(55-69(5)6)119(199)155-65-107(189)159-90(46-48-104(145)186)123(203)168-96(58-72(11)12)129(209)175-102(66-181)134(214)158-77(18)115(195)160-88(36-30-52-153-140(149)150)120(200)161-86(34-26-28-50-142)122(202)167-95(57-71(9)10)128(208)169-94(56-70(7)8)127(207)164-91(47-49-105(146)187)124(204)171-101(64-109(192)193)133(213)179-112(75(16)22-2)137(217)165-92(114(148)194)54-68(3)4/h23-25,32-33,38-45,68-79,85-103,110-113,181-185H,21-22,26-31,34-37,46-67,142-144H2,1-20H3,(H2,145,186)(H2,146,187)(H2,147,188)(H2,148,194)(H,155,199)(H,156,198)(H,157,206)(H,158,214)(H,159,189)(H,160,195)(H,161,200)(H,162,201)(H,163,210)(H,164,207)(H,165,217)(H,166,196)(H,167,202)(H,168,203)(H,169,208)(H,170,215)(H,171,204)(H,172,216)(H,173,218)(H,174,219)(H,175,209)(H,176,211)(H,177,205)(H,178,197)(H,179,213)(H,180,212)(H,190,191)(H,192,193)(H4,149,150,153)(H4,151,152,154)/t74-,75-,76-,77-,78-,79+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100-,101-,102-,103-,110-,111-,112-,113-/m0/s1

>  <InChI Key>
GCGYVZQFHYAMAA-ZXOGLRISSA-N

