
 BDBM50441962

245247  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50441962

>  <PubChem CID>
91898571

>  <Formula>
C76H126N26O17

>  <Molecular Weight>
1676.009000

>  <IUPAC Name>


>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C76H126N26O17/c1-8-10-17-50(95-68(115)57(38-58(77)107)100-71(118)59(40(5)9-2)101-70(117)56(37-44-25-29-46(106)30-26-44)99-67(114)52(21-14-33-89-75(83)84)94-63(110)49(91-42(7)104)19-12-31-87-73(79)80)66(113)98-55(35-39(3)4)69(116)102-60(41(6)103)72(119)96-53(22-15-34-90-76(85)86)64(111)92-48-18-11-16-47(48)62(109)93-51(20-13-32-88-74(81)82)65(112)97-54(61(78)108)36-43-23-27-45(105)28-24-43/h23-30,39-41,47-57,59-60,103,105-106H,8-22,31-38H2,1-7H3,(H2,77,107)(H2,78,108)(H,91,104)(H,92,111)(H,93,109)(H,94,110)(H,95,115)(H,96,119)(H,97,112)(H,98,113)(H,99,114)(H,100,118)(H,101,117)(H,102,116)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t40-,41+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1

>  <InChI Key>
HWIYZQDAFNEMLJ-DSKWLTCVSA-N

