
 CHEMBL415177

383387  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415177

>  <PubChem CID>
44277952

>  <Formula>
C123H182N36O42

>  <Molecular Weight>
2837.019000

>  <IUPAC Name>


>  <XlogP>
-18.0

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC5=CNC=N5)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC=N5)N)O

>  <InChI Std. ID>
InChI=1S/C123H182N36O42/c1-58(2)42-77(106(185)150-84(50-95(176)177)111(190)155-87(55-162)116(195)142-73(24-17-41-135-123(131)132)103(182)140-72(23-16-40-134-122(129)130)102(181)138-60(5)99(178)139-75(34-37-90(127)169)105(184)149-82(48-93(172)173)109(188)148-80(43-63-18-10-8-11-19-63)112(191)158-96(59(3)4)118(197)144-76(121(200)201)35-38-91(128)170)145-107(186)78(45-65-25-29-68(166)30-26-65)146-104(183)71(22-14-15-39-124)141-115(194)86(54-161)154-108(187)79(46-66-27-31-69(167)32-28-66)147-110(189)83(49-94(174)175)151-117(196)88(56-163)156-120(199)98(62(7)165)159-113(192)81(44-64-20-12-9-13-21-64)152-119(198)97(61(6)164)157-92(171)52-136-101(180)74(33-36-89(126)168)143-114(193)85(53-160)153-100(179)70(125)47-67-51-133-57-137-67/h8-13,18-21,25-32,51,57-62,70-88,96-98,160-167H,14-17,22-24,33-50,52-56,124-125H2,1-7H3,(H2,126,168)(H2,127,169)(H2,128,170)(H,133,137)(H,136,180)(H,138,181)(H,139,178)(H,140,182)(H,141,194)(H,142,195)(H,143,193)(H,144,197)(H,145,186)(H,146,183)(H,147,189)(H,148,188)(H,149,184)(H,150,185)(H,151,196)(H,152,198)(H,153,179)(H,154,187)(H,155,190)(H,156,199)(H,157,171)(H,158,191)(H,159,192)(H,172,173)(H,174,175)(H,176,177)(H,200,201)(H4,129,130,134)(H4,131,132,135)/t60-,61+,62+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,96-,97-,98-/m0/s1

>  <InChI Key>
AMNXVVDVLJQQDQ-HXJWOVOWSA-N

