
 CHEMBL505299

313316  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL505299

>  <PubChem CID>
44563958

>  <Formula>
C99H163N23O28

>  <Molecular Weight>
2123.526000

>  <IUPAC Name>


>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
32

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)COCCOCCOCCOCCOC)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOC)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC)O

>  <InChI Std. ID>
InChI=1S/C99H163N23O28/c1-58(2)46-72(88(133)109-54-83(129)122-37-21-28-78(122)97(142)115-71(26-15-19-35-102)91(136)113-69(25-14-18-34-101)90(135)114-70(89(134)112-68(86(104)131)24-13-17-33-100)27-16-20-36-106-82(128)57-149-45-44-148-43-42-147-41-40-146-39-38-145-10)116-92(137)73(47-59(3)4)117-94(139)75(49-63-29-31-65(125)32-30-63)111-81(127)53-108-87(132)61(7)110-96(141)77(56-123)120-95(140)76(51-80(103)126)118-93(138)74(48-60(5)6)119-99(144)85(62(8)124)121-98(143)79(150-84(130)55-105-9)50-64-52-107-67-23-12-11-22-66(64)67/h11-12,22-23,29-32,52,58-62,68-79,85,105,107,123-125H,13-21,24-28,33-51,53-57,100-102H2,1-10H3,(H2,103,126)(H2,104,131)(H,106,128)(H,108,132)(H,109,133)(H,110,141)(H,111,127)(H,112,134)(H,113,136)(H,114,135)(H,115,142)(H,116,137)(H,117,139)(H,118,138)(H,119,144)(H,120,140)(H,121,143)/t61-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-/m0/s1

>  <InChI Key>
MJZZQPFMLULOPB-UJNSRDRFSA-N

