
 CHEMBL3884667

474477  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3884667

>  <PubChem CID>
134130418

>  <Formula>
C148H240N44O42

>  <Molecular Weight>
3307.814000

>  <IUPAC Name>


>  <XlogP>
-13.6

>  <Hydrogen Bond Donors>
51

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)N

>  <InChI Std. ID>
InChI=1S/C148H240N44O42/c1-19-76(14)116(144(232)183-98(56-73(8)9)132(220)174-94(119(157)207)61-109(154)200)190-141(229)107(68-194)187-136(224)103(63-111(156)202)180-133(221)97(55-72(6)7)177-134(222)99(58-82-38-42-85(197)43-39-82)178-126(214)89(34-24-27-49-150)169-124(212)90(35-25-28-50-151)172-142(230)114(74(10)11)188-120(208)77(15)166-129(217)95(53-70(2)3)175-128(216)93(46-47-108(153)199)171-123(211)88(33-23-26-48-149)168-125(213)91(36-29-51-163-147(158)159)170-131(219)96(54-71(4)5)176-127(215)92(37-30-52-164-148(160)161)173-145(233)117(79(17)195)191-138(226)100(59-83-40-44-86(198)45-41-83)179-135(223)102(62-110(155)201)181-137(225)105(65-113(205)206)185-146(234)118(80(18)196)192-139(227)101(57-81-31-21-20-22-32-81)184-143(231)115(75(12)13)189-121(209)78(16)167-130(218)104(64-112(203)204)182-140(228)106(67-193)186-122(210)87(152)60-84-66-162-69-165-84/h20-22,31-32,38-45,66,69-80,87-107,114-118,193-198H,19,23-30,33-37,46-65,67-68,149-152H2,1-18H3,(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,202)(H2,157,207)(H,162,165)(H,166,217)(H,167,218)(H,168,213)(H,169,212)(H,170,219)(H,171,211)(H,172,230)(H,173,233)(H,174,220)(H,175,216)(H,176,215)(H,177,222)(H,178,214)(H,179,223)(H,180,221)(H,181,225)(H,182,228)(H,183,232)(H,184,231)(H,185,234)(H,186,210)(H,187,224)(H,188,208)(H,189,209)(H,190,229)(H,191,226)(H,192,227)(H,203,204)(H,205,206)(H4,158,159,163)(H4,160,161,164)/t76-,77-,78-,79+,80+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-/m0/s1

>  <InChI Key>
LLIMSNWZTXGWMF-WVZLWLPQSA-N

