
 CHEMBL1791244

483486  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791244

>  <PubChem CID>
56657696

>  <Formula>
C150H246N44O42S

>  <Molecular Weight>
3369.944000

>  <IUPAC Name>


>  <XlogP>
-12.8

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C2CCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)O)CC3=CC=CC=C3)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](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2)[C@@H](C)O)CC3=CC=CC=C3)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/C150H246N44O42S/c1-18-79(12)118(146(235)180-99(53-60-237-17)133(222)190-109(72-196)143(232)172-90(120(156)209)36-28-57-164-148(157)158)193-141(230)107(69-116(207)208)187-131(220)97(48-51-112(155)202)178-136(225)101(62-75(4)5)184-137(226)102(63-76(6)7)182-128(217)91(33-22-25-54-151)175-126(215)94(37-29-58-165-149(159)160)173-121(210)82(15)170-142(231)108(71-195)191-138(227)103(64-77(8)9)183-130(219)96(47-50-111(154)201)171-114(204)70-167-125(214)100(61-74(2)3)188-145(234)117(78(10)11)192-134(223)93(34-23-26-55-152)176-127(216)95(38-30-59-166-150(161)162)177-139(228)104(67-86-41-45-88(200)46-42-86)186-144(233)110(73-197)189-129(218)92-35-24-27-56-163-113(203)52-49-98(132(221)185-105(66-84-31-20-19-21-32-84)140(229)194-119(83(16)198)147(236)179-92)174-122(211)81(14)169-135(224)106(68-115(205)206)181-123(212)80(13)168-124(213)89(153)65-85-39-43-87(199)44-40-85/h19-21,31-32,39-46,74-83,89-110,117-119,195-200H,18,22-30,33-38,47-73,151-153H2,1-17H3,(H2,154,201)(H2,155,202)(H2,156,209)(H,163,203)(H,167,214)(H,168,213)(H,169,224)(H,170,231)(H,171,204)(H,172,232)(H,173,210)(H,174,211)(H,175,215)(H,176,216)(H,177,228)(H,178,225)(H,179,236)(H,180,235)(H,181,212)(H,182,217)(H,183,219)(H,184,226)(H,185,221)(H,186,233)(H,187,220)(H,188,234)(H,189,218)(H,190,222)(H,191,227)(H,192,223)(H,193,230)(H,194,229)(H,205,206)(H,207,208)(H4,157,158,164)(H4,159,160,165)(H4,161,162,166)/t79-,80+,81+,82-,83+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105+,106+,107-,108-,109-,110-,117-,118-,119-/m0/s1

>  <InChI Key>
DCYBBYGWDWCMJE-VPSTTZLISA-N

