
 CHEMBL503441

296297  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL503441

>  <PubChem CID>
44580120

>  <Formula>
C90H148N28O28S2

>  <Molecular Weight>
2134.462000

>  <IUPAC Name>


>  <XlogP>
-12.9

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C90H148N28O28S2/c1-46(2)70(116-68(127)40-100-75(131)61(38-66(96)125)112-85(141)64(45-147)115-83(139)59(110-74(130)52(94)42-119)36-50-20-9-7-10-21-50)86(142)101-41-69(128)117-71(48(4)122)87(143)102-39-67(126)104-58(30-35-148-6)80(136)106-54(25-14-17-32-92)77(133)107-55(26-15-18-33-93)81(137)118-72(49(5)123)88(144)113-62(43-120)84(140)111-60(37-51-22-11-8-12-23-51)82(138)109-57(28-29-65(95)124)79(135)108-56(27-19-34-99-90(97)98)76(132)103-47(3)73(129)105-53(24-13-16-31-91)78(134)114-63(44-121)89(145)146/h7-12,20-23,46-49,52-64,70-72,119-123,147H,13-19,24-45,91-94H2,1-6H3,(H2,95,124)(H2,96,125)(H,100,131)(H,101,142)(H,102,143)(H,103,132)(H,104,126)(H,105,129)(H,106,136)(H,107,133)(H,108,135)(H,109,138)(H,110,130)(H,111,140)(H,112,141)(H,113,144)(H,114,134)(H,115,139)(H,116,127)(H,117,128)(H,118,137)(H,145,146)(H4,97,98,99)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1

>  <InChI Key>
UGJOJPZAKXRAEJ-NQLQJRLXSA-N

