
 CHEMBL2368878

451458  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2368878

>  <PubChem CID>
73348378

>  <Formula>
C148H221N41O41

>  <Molecular Weight>
3230.642000

>  <IUPAC Name>


>  <XlogP>
-10.2

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
46

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)N)O

>  <InChI Std. ID>
InChI=1S/C148H221N41O41/c1-72(2)55-98(130(214)166-77(11)120(204)168-92(33-21-22-50-149)125(209)169-93(34-23-51-159-146(153)154)126(210)170-94(35-24-52-160-147(155)156)127(211)172-97(47-49-115(200)201)124(208)165-78(12)121(205)174-104(64-116(202)203)135(219)187-118(76(9)10)142(226)188-119(79(13)194)143(227)182-106(145(229)230)57-74(5)6)175-132(216)101(59-82-40-44-86(196)45-41-82)178-133(217)100(58-81-38-42-85(195)43-39-81)177-128(212)95(36-25-53-161-148(157)158)171-129(213)96(46-48-112(151)197)173-131(215)99(56-73(3)4)176-134(218)103(62-84-66-163-91-32-20-18-30-88(84)91)180-137(221)108(69-191)183-139(223)109(70-192)184-140(224)111-37-26-54-189(111)144(228)105(60-80-27-15-14-16-28-80)181-136(220)107(68-190)167-114(199)67-164-123(207)102(61-83-65-162-90-31-19-17-29-87(83)90)179-138(222)110(71-193)185-141(225)117(75(7)8)186-122(206)89(150)63-113(152)198/h14-20,27-32,38-45,65-66,72-79,89,92-111,117-119,162-163,190-196H,21-26,33-37,46-64,67-71,149-150H2,1-13H3,(H2,151,197)(H2,152,198)(H,164,207)(H,165,208)(H,166,214)(H,167,199)(H,168,204)(H,169,209)(H,170,210)(H,171,213)(H,172,211)(H,173,215)(H,174,205)(H,175,216)(H,176,218)(H,177,212)(H,178,217)(H,179,222)(H,180,221)(H,181,220)(H,182,227)(H,183,223)(H,184,224)(H,185,225)(H,186,206)(H,187,219)(H,188,226)(H,200,201)(H,202,203)(H,229,230)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t77-,78-,79+,89-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-,119-/m0/s1

>  <InChI Key>
ROJBTACXCAQPIG-WDXSNEMHSA-N

