
 CID 44346875

333337  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44346875

>  <PubChem CID>
44346875

>  <Formula>
C104H168N34O27

>  <Molecular Weight>
2326.699000

>  <IUPAC Name>


>  <XlogP>
-8.4

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C2(NC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC4=CNC=N4)CCCN=C(N)N)CC(C)C)C)CCCCN)CO)NC(=O)C(CC5=CC=C(C=C5)O)N)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@]2(NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2)CC4=CNC=N4)CCCN=C(N)N)CC(C)C)C)CCCCN)CO)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C

>  <InChI Std. ID>
InChI=1S/C104H168N34O27/c1-12-53(7)79(96(160)134-81(56(10)140)97(161)125-65(23-18-40-118-103(113)114)84(148)124-66(33-35-76(107)143)87(151)122-64(22-17-39-117-102(111)112)86(150)131-73(99(163)164)45-58-27-31-61(142)32-28-58)133-91(155)70(43-52(5)6)128-90(154)72(47-77(108)144)130-95(159)80(54(8)13-2)135-100(165)104(11)136-78(145)36-34-67(121-83(147)62(106)44-57-25-29-60(141)30-26-57)88(152)132-74(49-139)92(156)126-68(20-14-15-37-105)98(162)138-41-19-24-75(138)94(158)120-55(9)82(146)127-69(42-51(3)4)89(153)123-63(21-16-38-116-101(109)110)85(149)129-71(93(157)137-104)46-59-48-115-50-119-59/h25-32,48,50-56,62-75,79-81,139-142H,12-24,33-47,49,105-106H2,1-11H3,(H2,107,143)(H2,108,144)(H,115,119)(H,120,158)(H,121,147)(H,122,151)(H,123,153)(H,124,148)(H,125,161)(H,126,156)(H,127,146)(H,128,154)(H,129,149)(H,130,159)(H,131,150)(H,132,152)(H,133,155)(H,134,160)(H,135,165)(H,136,145)(H,137,157)(H,163,164)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t53-,54-,55+,56+,62-,63+,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,79-,80-,81-,104-/m0/s1

>  <InChI Key>
BEKFUXZUYPEWOZ-PFSTWLEPSA-N

