
 CHEMBL3349995

109112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349995

>  <PubChem CID>
118718694

>  <Formula>
C40H52N8O8S

>  <Molecular Weight>
804.964000

>  <IUPAC Name>
3-[(2S,5S,11S,14S,17S,20R)-14,17-dibenzyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricos-21-en-11-yl]propanamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCC(=O)N)CCSC

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]2C=CN1C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C40H52N8O8S/c1-24(2)20-32-39(55)44-28(17-19-57-3)35(51)42-23-34(50)43-27(14-15-33(41)49)36(52)46-31(22-26-12-8-5-9-13-26)38(54)47-30(21-25-10-6-4-7-11-25)37(53)45-29-16-18-48(32)40(29)56/h4-13,16,18,24,27-32H,14-15,17,19-23H2,1-3H3,(H2,41,49)(H,42,51)(H,43,50)(H,44,55)(H,45,53)(H,46,52)(H,47,54)/t27-,28-,29+,30-,31-,32-/m0/s1

>  <InChI Key>
GDXKASJNOWDISW-JTZJCOQBSA-N

