
 CHEMBL2369892

463469  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369892

>  <PubChem CID>
73351527

>  <Formula>
C150H227N39O44S3

>  <Molecular Weight>
3376.875000

>  <IUPAC Name>


>  <XlogP>
-11.3

>  <Hydrogen Bond Donors>
46

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(CC4=CNC=N4)C(=O)NC(CC5=CC=CC=C5)C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CS)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(CC4=CNC=N4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CS)N

>  <InChI Std. ID>
InChI=1S/C150H227N39O44S3/c1-17-75(8)118(143(226)162-67-114(203)182-117(74(6)7)142(225)161-64-112(201)164-77(10)149(232)188-50-29-38-106(188)125(157)208)184-126(209)76(9)165-144(227)121(80(13)193)185-131(214)92(45-47-109(154)198)170-141(224)107-39-30-51-189(107)150(233)103(58-85-35-25-20-26-36-85)179-145(228)119(78(11)191)167-99(59-87-63-158-71-163-87)134(217)172-94(55-83-31-21-18-22-32-83)124(207)90(37-27-28-49-151)168-136(219)101(61-111(156)200)176-133(216)97(56-84-33-23-19-24-34-84)175-137(220)102(62-116(205)206)177-129(212)91(44-46-108(153)197)171-147(230)122(81(14)194)186-138(221)98(57-86-40-42-88(196)43-41-86)178-146(229)120(79(12)192)183-115(204)66-160-128(211)95(53-72(2)3)173-130(213)93(48-52-236-16)169-140(223)105(70-235)181-148(231)123(82(15)195)187-139(222)104(68-190)180-132(215)96(54-73(4)5)174-135(218)100(60-110(155)199)166-113(202)65-159-127(210)89(152)69-234/h18-26,31-36,40-43,63,71-82,89-107,117-123,167,190-196,234-235H,17,27-30,37-39,44-62,64-70,151-152H2,1-16H3,(H2,153,197)(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,208)(H,158,163)(H,159,210)(H,160,211)(H,161,225)(H,162,226)(H,164,201)(H,165,227)(H,166,202)(H,168,219)(H,169,223)(H,170,224)(H,171,230)(H,172,217)(H,173,213)(H,174,218)(H,175,220)(H,176,216)(H,177,212)(H,178,229)(H,179,228)(H,180,215)(H,181,231)(H,182,203)(H,183,204)(H,184,209)(H,185,214)(H,186,221)(H,187,222)(H,205,206)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99?,100-,101-,102-,103-,104-,105-,106+,107+,117-,118-,119-,120-,121-,122-,123-/m0/s1

>  <InChI Key>
LHKCIEAVJUMENU-LTFZDLSNSA-N

