
 CHEMBL3144558

230242  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144558

>  <PubChem CID>
90663989

>  <Formula>
C91H99N17O20S3

>  <Molecular Weight>
1847.072000

>  <IUPAC Name>


>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC=N1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)NC(=S)NC9=CC1=C(C=C9)C2(C3=C(C=C(C=C3)O)OC3=C2C=CC(=C3)O)OC1=O

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)NC(=S)NC9=CC1=C(C=C9)C2(C3=C(C=C(C=C3)O)OC3=C2C=CC(=C3)O)OC1=O

>  <InChI Std. ID>
InChI=1S/C91H99N17O20S3/c1-44(2)31-68(83(120)103-65(78(93)115)28-30-131-6)105-84(121)70(35-50-41-94-43-98-50)102-76(114)42-97-85(122)77(45(3)4)108-79(116)46(5)99-82(119)69(32-47-40-96-64-12-8-7-11-55(47)64)106-81(118)67(26-27-75(92)113)104-80(117)66(107-89(130)101-49-15-21-59-57(34-49)87(124)128-91(59)62-24-18-53(111)38-73(62)126-74-39-54(112)19-25-63(74)91)13-9-10-29-95-88(129)100-48-14-20-58-56(33-48)86(123)127-90(58)60-22-16-51(109)36-71(60)125-72-37-52(110)17-23-61(72)90/h7-8,11-12,14-25,33-34,36-41,43-46,65-70,77,96,109-112H,9-10,13,26-32,35,42H2,1-6H3,(H2,92,113)(H2,93,115)(H,94,98)(H,97,122)(H,99,119)(H,102,114)(H,103,120)(H,104,117)(H,105,121)(H,106,118)(H,108,116)(H2,95,100,129)(H2,101,107,130)/t46-,65-,66-,67-,68-,69-,70-,77-/m0/s1

>  <InChI Key>
ZTCUGZFLUCXPRT-UHVVCVKBSA-N

