
 CHEMBL436902

363365  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436902

>  <PubChem CID>
44310327

>  <Formula>
C114H185N33O31

>  <Molecular Weight>
2513.934000

>  <IUPAC Name>


>  <XlogP>
-8.2

>  <Hydrogen Bond Donors>
37

>  <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)NC(=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)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C114H185N33O31/c1-15-60(10)90(146-95(161)63(13)129-103(169)82(52-88(156)157)137-94(160)61(11)128-96(162)70(117)48-66-31-35-68(151)36-32-66)111(177)141-80(49-65-25-17-16-18-26-65)107(173)147-91(64(14)150)112(178)142-81(51-86(119)154)106(172)144-84(55-149)109(175)139-79(50-67-33-37-69(152)38-34-67)105(171)135-74(30-24-44-126-114(123)124)99(165)134-72(28-20-22-42-116)102(168)145-89(59(8)9)110(176)140-77(46-57(4)5)97(163)127-53-87(155)131-75(39-40-85(118)153)101(167)138-78(47-58(6)7)104(170)143-83(54-148)108(174)130-62(12)93(159)132-73(29-23-43-125-113(121)122)98(164)133-71(27-19-21-41-115)100(166)136-76(92(120)158)45-56(2)3/h16-18,25-26,31-38,56-64,70-84,89-91,148-152H,15,19-24,27-30,39-55,115-117H2,1-14H3,(H2,118,153)(H2,119,154)(H2,120,158)(H,127,163)(H,128,162)(H,129,169)(H,130,174)(H,131,155)(H,132,159)(H,133,164)(H,134,165)(H,135,171)(H,136,166)(H,137,160)(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,156,157)(H4,121,122,125)(H4,123,124,126)/t60-,61+,62-,63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,89-,90-,91-/m0/s1

>  <InChI Key>
IVNSOEROBJCZKU-PKTMSROTSA-N

