
 CHEMBL607810

108113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL607810

>  <PubChem CID>
46225602

>  <Formula>
C42H50N8O8

>  <Molecular Weight>
794.910000

>  <IUPAC Name>
(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=C(C=C6)O

>  <Isomeric SMILES>
C1C[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=C(C=C6)O

>  <InChI Std. ID>
InChI=1S/C42H50N8O8/c43-18-4-3-8-32-38(54)49-35(21-26-12-16-29(52)17-13-26)42(58)50-19-5-9-36(50)41(57)45-24-37(53)46-33(20-25-10-14-28(51)15-11-25)39(55)48-34(40(56)47-32)22-27-23-44-31-7-2-1-6-30(27)31/h1-2,6-7,10-17,23,32-36,44,51-52H,3-5,8-9,18-22,24,43H2,(H,45,57)(H,46,53)(H,47,56)(H,48,55)(H,49,54)/t32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
DUACTPOAIGDHJE-XYPUQJIVSA-N

