
 CHEMBL1791234

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

>  <Chemical Name>
CHEMBL1791234

>  <PubChem CID>
56678305

>  <Formula>
C148H245N43O41S

>  <Molecular Weight>
3314.908000

>  <IUPAC Name>


>  <XlogP>
-11.6

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

