
 CID 44439571

249253  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44439571

>  <PubChem CID>
44439571

>  <Formula>
C81H123N27O18

>  <Molecular Weight>
1763.046000

>  <IUPAC Name>


>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
29

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C4CC5=CC=CC=C5N4

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C4CC5=CC=CC=C5N4)O

>  <InChI Std. ID>
InChI=1S/C81H123N27O18/c1-40(2)31-56(102-72(120)58(34-45-20-24-49(111)25-21-45)104-74(122)60(36-47-38-91-39-95-47)105-69(117)52(16-11-29-93-80(87)88)98-73(121)59-35-46-13-8-9-14-50(46)96-59)71(119)106-61(37-63(83)113)75(123)103-57(32-41(3)4)76(124)107-64(42(5)6)77(125)108-65(43(7)109)78(126)100-53(17-12-30-94-81(89)90)67(115)99-54(26-27-62(82)112)70(118)97-51(15-10-28-92-79(85)86)68(116)101-55(66(84)114)33-44-18-22-48(110)23-19-44/h8-9,13-14,18-25,38-43,51-61,64-65,96,109-111H,10-12,15-17,26-37H2,1-7H3,(H2,82,112)(H2,83,113)(H2,84,114)(H,91,95)(H,97,118)(H,98,121)(H,99,115)(H,100,126)(H,101,116)(H,102,120)(H,103,123)(H,104,122)(H,105,117)(H,106,119)(H,107,124)(H,108,125)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t43-,51+,52+,53+,54+,55+,56+,57+,58+,59?,60+,61+,64+,65+/m1/s1

>  <InChI Key>
BSFDZORNIDYJQQ-DFIUBYNJSA-N

