
 CID 100916438

258259  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 100916438

>  <PubChem CID>
100916438

>  <Formula>
C79H130N28O21

>  <Molecular Weight>
1808.084000

>  <IUPAC Name>


>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
45

>  <Canonical SMILES>
CC(C)CC(C(=NC(C)C(=NC(CC(=N)O)C(=NC(CCC(=N)O)C(=N)O)O)O)O)N=C(C(CCCCN)N=C(C(CCCNC(=N)N)N=C(C(C)N=C(C(CO)N=C(C(CCCCN)N=C(C(CCCNC(=N)N)N=C(C(C)N=C(CN=C(C(C(C)O)N=C(C(CC1=CC=CC=C1)N=C(CN=C(CN=C(C(CC2=CC=CC=C2)N)O)O)O)O)O)O)O)O)O)O)O)O)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=NCC(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N[C@@H](CO)C(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CCC(=N)O)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CC1=CC=CC=C1)N=C(CN=C(CN=C([C@H](CC2=CC=CC=C2)N)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C79H130N28O21/c1-41(2)33-54(73(124)96-44(5)67(118)104-56(36-59(84)111)74(125)99-49(64(85)115)27-28-58(83)110)105-71(122)50(23-13-15-29-80)102-70(121)53(26-18-32-91-79(88)89)101-66(117)43(4)97-76(127)57(40-108)106-72(123)51(24-14-16-30-81)103-69(120)52(25-17-31-90-78(86)87)100-65(116)42(3)95-61(113)39-94-77(128)63(45(6)109)107-75(126)55(35-47-21-11-8-12-22-47)98-62(114)38-92-60(112)37-93-68(119)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,108-109H,13-18,23-40,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,115)(H,92,112)(H,93,119)(H,94,128)(H,95,113)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,116)(H,101,117)(H,102,121)(H,103,120)(H,104,118)(H,105,122)(H,106,123)(H,107,126)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

>  <InChI Key>
FNKQAWOMLOQFHU-SMFNREODSA-N

