
 CHEMBL608099

101106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL608099

>  <PubChem CID>
46225607

>  <Formula>
C38H47N9O7

>  <Molecular Weight>
741.850000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CNC6=CC=CC=C65)CO

>  <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=CNC4=CC=CC=C43)CCCCN)CC5=CNC6=CC=CC=C65)CO

>  <InChI Std. ID>
InChI=1S/C38H47N9O7/c39-14-6-5-12-28-34(50)46-30(17-23-19-41-27-11-4-2-9-25(23)27)38(54)47-15-7-13-32(47)37(53)42-20-33(49)43-31(21-48)36(52)45-29(35(51)44-28)16-22-18-40-26-10-3-1-8-24(22)26/h1-4,8-11,18-19,28-32,40-41,48H,5-7,12-17,20-21,39H2,(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
CEKWORVPAYGYCK-XDIGFQIYSA-N

