
 CHEMBL1791216

478480  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791216

>  <PubChem CID>
56671541

>  <Formula>
C148H245N43O41S

>  <Molecular Weight>
3314.908000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C)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(CCSC)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)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](C)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](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)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/C148H245N43O41S/c1-21-77(13)115(189-122(209)82(18)166-132(219)104(66-112(201)202)177-120(207)79(15)165-123(210)89(151)63-85-40-44-87(196)45-41-85)144(231)184-103(64-84-33-24-23-25-34-84)137(224)191-117(83(19)195)145(232)168-81(17)121(208)185-107(70-193)141(228)181-102(65-86-42-46-88(197)47-43-86)136(223)174-94(39-32-57-163-148(159)160)126(213)173-92(36-27-29-54-150)131(218)188-114(76(11)12)142(229)183-98(59-72(3)4)124(211)164-68-111(200)169-95(48-50-109(152)198)128(215)179-101(62-75(9)10)135(222)187-106(69-192)139(226)167-80(16)119(206)171-93(38-31-56-162-147(157)158)125(212)172-91(35-26-28-53-149)127(214)178-100(61-74(7)8)134(221)180-99(60-73(5)6)133(220)175-96(49-51-110(153)199)129(216)182-105(67-113(203)204)138(225)190-116(78(14)22-2)143(230)176-97(52-58-233-20)130(217)186-108(71-194)140(227)170-90(118(154)205)37-30-55-161-146(155)156/h23-25,33-34,40-47,72-83,89-108,114-117,192-197H,21-22,26-32,35-39,48-71,149-151H2,1-20H3,(H2,152,198)(H2,153,199)(H2,154,205)(H,164,211)(H,165,210)(H,166,219)(H,167,226)(H,168,232)(H,169,200)(H,170,227)(H,171,206)(H,172,212)(H,173,213)(H,174,223)(H,175,220)(H,176,230)(H,177,207)(H,178,214)(H,179,215)(H,180,221)(H,181,228)(H,182,216)(H,183,229)(H,184,231)(H,185,208)(H,186,217)(H,187,222)(H,188,218)(H,189,209)(H,190,225)(H,191,224)(H,201,202)(H,203,204)(H4,155,156,161)(H4,157,158,162)(H4,159,160,163)/t77-,78-,79-,80-,81-,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,114-,115-,116-,117-/m0/s1

>  <InChI Key>
AWWCGHWFBLESEI-PWIFUIGVSA-N

