
 CHEMBL506383

302303  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL506383

>  <PubChem CID>
44580123

>  <Formula>
C92H151N29O29S

>  <Molecular Weight>
2159.454000

>  <IUPAC Name>


>  <XlogP>
-14.0

>  <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(CCC(=O)N)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](CCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C92H151N29O29S/c1-47(2)72(119-70(131)42-103-77(135)63(40-68(99)129)116-82(140)59(29-31-67(98)128)113-85(143)61(114-76(134)53(96)44-122)38-51-20-9-7-10-21-51)88(146)104-43-71(132)120-73(49(4)125)89(147)105-41-69(130)107-60(32-37-151-6)83(141)109-55(25-14-17-34-94)79(137)110-56(26-15-18-35-95)84(142)121-74(50(5)126)90(148)117-64(45-123)87(145)115-62(39-52-22-11-8-12-23-52)86(144)112-58(28-30-66(97)127)81(139)111-57(27-19-36-102-92(100)101)78(136)106-48(3)75(133)108-54(24-13-16-33-93)80(138)118-65(46-124)91(149)150/h7-12,20-23,47-50,53-65,72-74,122-126H,13-19,24-46,93-96H2,1-6H3,(H2,97,127)(H2,98,128)(H2,99,129)(H,103,135)(H,104,146)(H,105,147)(H,106,136)(H,107,130)(H,108,133)(H,109,141)(H,110,137)(H,111,139)(H,112,144)(H,113,143)(H,114,134)(H,115,145)(H,116,140)(H,117,148)(H,118,138)(H,119,131)(H,120,132)(H,121,142)(H,149,150)(H4,100,101,102)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,72-,73-,74-/m0/s1

>  <InChI Key>
LMZGEEBAWYYYHN-HXYMQUGUSA-N

