
 CID 56647929

278286  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 56647929

>  <PubChem CID>
56647929

>  <Formula>
C98H134N24O22

>  <Molecular Weight>
2000.296000

>  <IUPAC Name>


>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CN1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCNC(=N)N)CCCNC(=O)CC(C(=O)NCCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5C)CC6=CC=C(C=C6)O)CC7=CC8=CC=CC=C8C=C7)CCCNC(=N)N)NC(=O)CCCCCNC(=O)CN9CCN(CCN(CCN(CC9)CC(=O)O)CC(=O)O)CC(=O)O

>  <Isomeric SMILES>
CN1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCNC(=N)N)CCCNC(=O)C[C@@H](C(=O)NCCC[C@@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N5C)CC6=CC=C(C=C6)O)CC7=CC8=CC=CC=C8C=C7)CCCNC(=N)N)NC(=O)CCCCCNC(=O)CN9CCN(CCN(CCN(CC9)CC(=O)O)CC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C98H134N24O22/c1-117-78(93(141)113-71(18-10-38-106-97(99)100)91(139)115-73(52-63-23-29-65-14-5-7-16-67(65)48-63)89(137)108-55-82(127)111-76(95(117)143)50-61-25-31-69(123)32-26-61)20-12-36-103-81(126)54-75(110-80(125)22-4-3-9-35-104-84(129)57-119-40-42-120(58-85(130)131)44-46-122(60-87(134)135)47-45-121(43-41-119)59-86(132)133)88(136)105-37-13-21-79-94(142)114-72(19-11-39-107-98(101)102)92(140)116-74(53-64-24-30-66-15-6-8-17-68(66)49-64)90(138)109-56-83(128)112-77(96(144)118(79)2)51-62-27-33-70(124)34-28-62/h5-8,14-17,23-34,48-49,71-79,123-124H,3-4,9-13,18-22,35-47,50-60H2,1-2H3,(H,103,126)(H,104,129)(H,105,136)(H,108,137)(H,109,138)(H,110,125)(H,111,127)(H,112,128)(H,113,141)(H,114,142)(H,115,139)(H,116,140)(H,130,131)(H,132,133)(H,134,135)(H4,99,100,106)(H4,101,102,107)/t71-,72-,73-,74-,75-,76+,77+,78+,79+/m0/s1

>  <InChI Key>
ARTXPBGRIIABDM-QUUDREPISA-N

