
 CHEMBL413900

366368  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413900

>  <PubChem CID>
44310575

>  <Formula>
C115H187N33O31

>  <Molecular Weight>
2527.961000

>  <IUPAC Name>


>  <XlogP>
-8.0

>  <Hydrogen Bond Donors>
36

>  <Hydrogen Bond Acceptors>
36

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N(C)C(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[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](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C115H187N33O31/c1-16-61(10)91(146-95(161)63(12)129-103(169)83(53-89(157)158)137-96(162)64(13)148(15)113(179)71(118)49-67-32-36-69(152)37-33-67)111(177)141-81(50-66-26-18-17-19-27-66)107(173)147-92(65(14)151)112(178)142-82(52-87(120)155)106(172)144-85(56-150)109(175)139-80(51-68-34-38-70(153)39-35-68)105(171)135-75(31-25-45-127-115(124)125)99(165)134-73(29-21-23-43-117)102(168)145-90(60(8)9)110(176)140-78(47-58(4)5)97(163)128-54-88(156)131-76(40-41-86(119)154)101(167)138-79(48-59(6)7)104(170)143-84(55-149)108(174)130-62(11)94(160)132-74(30-24-44-126-114(122)123)98(164)133-72(28-20-22-42-116)100(166)136-77(93(121)159)46-57(2)3/h17-19,26-27,32-39,57-65,71-85,90-92,149-153H,16,20-25,28-31,40-56,116-118H2,1-15H3,(H2,119,154)(H2,120,155)(H2,121,159)(H,128,163)(H,129,169)(H,130,174)(H,131,156)(H,132,160)(H,133,164)(H,134,165)(H,135,171)(H,136,166)(H,137,162)(H,138,167)(H,139,175)(H,140,176)(H,141,177)(H,142,178)(H,143,170)(H,144,172)(H,145,168)(H,146,161)(H,147,173)(H,157,158)(H4,122,123,126)(H4,124,125,127)/t61-,62-,63-,64+,65+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,85-,90-,91-,92-/m0/s1

>  <InChI Key>
GANHHNSKCSETKO-MKKFXBMXSA-N

