
 CHEMBL504008

298299  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL504008

>  <PubChem CID>
44580125

>  <Formula>
C91H148N28O30S

>  <Molecular Weight>
2146.411000

>  <IUPAC Name>


>  <XlogP>
-16.0

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
36

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

>  <InChI Std. ID>
InChI=1S/C91H148N28O30S/c1-46(2)71(117-68(128)41-101-76(134)61(38-66(97)126)113-85(143)62(39-70(130)131)114-84(142)59(111-75(133)52(95)43-120)36-50-20-9-7-10-21-50)87(145)102-42-69(129)118-72(48(4)123)88(146)103-40-67(127)105-58(30-35-150-6)81(139)107-54(25-14-17-32-93)78(136)108-55(26-15-18-33-94)82(140)119-73(49(5)124)89(147)115-63(44-121)86(144)112-60(37-51-22-11-8-12-23-51)83(141)110-57(28-29-65(96)125)80(138)109-56(27-19-34-100-91(98)99)77(135)104-47(3)74(132)106-53(24-13-16-31-92)79(137)116-64(45-122)90(148)149/h7-12,20-23,46-49,52-64,71-73,120-124H,13-19,24-45,92-95H2,1-6H3,(H2,96,125)(H2,97,126)(H,101,134)(H,102,145)(H,103,146)(H,104,135)(H,105,127)(H,106,132)(H,107,139)(H,108,136)(H,109,138)(H,110,141)(H,111,133)(H,112,144)(H,113,143)(H,114,142)(H,115,147)(H,116,137)(H,117,128)(H,118,129)(H,119,140)(H,130,131)(H,148,149)(H4,98,99,100)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-,73-/m0/s1

>  <InChI Key>
FQVLTFNVSQWOJQ-LSISIYDRSA-N

