
 CHEMBL265915

478481  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265915

>  <PubChem CID>
44376031

>  <Formula>
C149H243N43O42S

>  <Molecular Weight>
3340.902000

>  <IUPAC Name>


>  <XlogP>
-12.1

>  <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)NC3CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC3=O)CC(C)C)CC(C)C)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(CC4=CC=C(C=C4)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]3CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC3=O)CC(C)C)CC(C)C)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](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C149H243N43O42S/c1-20-77(13)116(190-122(210)81(17)167-132(220)104(66-113(203)204)177-121(209)79(15)166-123(211)88(151)62-84-39-43-86(197)44-40-84)145(233)184-102(63-83-32-23-22-24-33-83)138(226)192-118(82(18)196)146(234)185-103(65-110(153)200)137(225)188-108(71-195)142(230)181-101(64-85-41-45-87(198)46-42-85)136(224)174-93(38-31-56-164-149(159)160)126(214)172-91(34-25-27-52-150)131(219)189-115(76(11)12)143(231)183-97(58-72(3)4)124(212)165-68-112(202)169-94(47-49-109(152)199)128(216)178-100(61-75(9)10)135(223)187-106(69-193)140(228)168-80(16)120(208)171-92(37-30-55-163-148(157)158)125(213)175-95-48-50-111(201)161-53-28-26-35-90(173-133(221)98(59-73(5)6)180-134(222)99(60-74(7)8)179-129(95)217)127(215)182-105(67-114(205)206)139(227)191-117(78(14)21-2)144(232)176-96(51-57-235-19)130(218)186-107(70-194)141(229)170-89(119(154)207)36-29-54-162-147(155)156/h22-24,32-33,39-46,72-82,88-108,115-118,193-198H,20-21,25-31,34-38,47-71,150-151H2,1-19H3,(H2,152,199)(H2,153,200)(H2,154,207)(H,161,201)(H,165,212)(H,166,211)(H,167,220)(H,168,228)(H,169,202)(H,170,229)(H,171,208)(H,172,214)(H,173,221)(H,174,224)(H,175,213)(H,176,232)(H,177,209)(H,178,216)(H,179,217)(H,180,222)(H,181,230)(H,182,215)(H,183,231)(H,184,233)(H,185,234)(H,186,218)(H,187,223)(H,188,225)(H,189,219)(H,190,210)(H,191,227)(H,192,226)(H,203,204)(H,205,206)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)/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-,115-,116-,117+,118-/m0/s1

>  <InChI Key>
KQOJLMKKFKBUHB-NXLXVWGASA-N

