
 CHEMBL1791199

479481  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791199

>  <PubChem CID>
56668133

>  <Formula>
C148H246N44O40S

>  <Molecular Weight>
3313.924000

>  <IUPAC Name>


>  <XlogP>
-10.1

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
47

>  <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(C)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)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)CC)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](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](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](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)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/C148H246N44O40S/c1-21-77(13)115(143(230)177-97(52-58-233-20)130(217)186-107(70-194)140(227)171-90(118(155)205)37-30-55-162-146(156)157)190-121(208)81(17)167-125(212)96(49-51-110(153)200)176-133(220)99(60-73(5)6)181-134(221)100(61-74(7)8)179-128(215)91(35-26-28-53-149)173-126(213)93(38-31-56-163-147(158)159)172-119(206)80(16)169-139(226)106(69-193)187-135(222)101(62-75(9)10)180-129(216)95(48-50-109(152)199)170-112(202)68-165-124(211)98(59-72(3)4)183-142(229)114(76(11)12)189-131(218)92(36-27-29-54-150)174-127(214)94(39-32-57-164-148(160)161)175-136(223)102(65-86-42-46-88(198)47-43-86)182-141(228)108(71-195)188-137(224)104(66-111(154)201)185-145(232)117(83(19)196)192-138(225)103(64-84-33-24-23-25-34-84)184-144(231)116(78(14)22-2)191-122(209)82(18)168-132(219)105(67-113(203)204)178-120(207)79(15)166-123(210)89(151)63-85-40-44-87(197)45-41-85/h23-25,33-34,40-47,72-83,89-108,114-117,193-198H,21-22,26-32,35-39,48-71,149-151H2,1-20H3,(H2,152,199)(H2,153,200)(H2,154,201)(H2,155,205)(H,165,211)(H,166,210)(H,167,212)(H,168,219)(H,169,226)(H,170,202)(H,171,227)(H,172,206)(H,173,213)(H,174,214)(H,175,223)(H,176,220)(H,177,230)(H,178,207)(H,179,215)(H,180,216)(H,181,221)(H,182,228)(H,183,229)(H,184,231)(H,185,232)(H,186,217)(H,187,222)(H,188,224)(H,189,218)(H,190,208)(H,191,209)(H,192,225)(H,203,204)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/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>
JVTKVVOKYXZEOK-PWIFUIGVSA-N

