
 CID 44378136

247257  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44378136

>  <PubChem CID>
44378136

>  <Formula>
C94H108N22O23

>  <Molecular Weight>
1914.029000

>  <IUPAC Name>


>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
24

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC3=CNC=N3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)[C@@H](C)O)CC3=CNC=N3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)O

>  <InChI Std. ID>
InChI=1S/C94H108N22O23/c1-49-94(139)116-31-13-22-74(116)92(137)114-73(41-77(122)100-45-78(123)105-71(39-75(95)120)89(134)110-69(37-56-43-99-63-21-12-10-19-61(56)63)88(133)112-70(38-57-44-97-48-103-57)83(128)101-46-79(124)115-81(50(2)117)93(138)104-49)91(136)111-68(36-55-42-98-62-20-11-9-18-60(55)62)87(132)108-65(32-51-14-5-3-6-15-51)85(130)107-66(33-52-16-7-4-8-17-52)86(131)113-72(40-76(96)121)90(135)109-67(35-54-25-29-59(119)30-26-54)84(129)106-64(82(127)102-47-80(125)126)34-53-23-27-58(118)28-24-53/h3-12,14-21,23-30,42-44,48-50,64-74,81,98-99,117-119H,13,22,31-41,45-47H2,1-2H3,(H2,95,120)(H2,96,121)(H,97,103)(H,100,122)(H,101,128)(H,102,127)(H,104,138)(H,105,123)(H,106,129)(H,107,130)(H,108,132)(H,109,135)(H,110,134)(H,111,136)(H,112,133)(H,113,131)(H,114,137)(H,115,124)(H,125,126)/t49-,50+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,81+/m0/s1

>  <InChI Key>
OFBYADRXCKVRII-AYGSKZBASA-N

