
 CHEMBL223993

102106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL223993

>  <PubChem CID>
11274473

>  <Formula>
C39H48N6O9

>  <Molecular Weight>
744.846000

>  <IUPAC Name>
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C(C(=O)NCC(NC(=O)C(NC(=O)C(NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NCC(C(C(C(CO)O)O)O)O

>  <Isomeric SMILES>
C1[C@H](C(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C39H48N6O9/c46-22-33(48)36(51)35(50)32(47)21-41-29-18-34(49)44-31(17-25-19-40-28-14-8-7-13-27(25)28)39(54)45-30(16-24-11-5-2-6-12-24)38(53)43-26(20-42-37(29)52)15-23-9-3-1-4-10-23/h1-14,19,26,29-33,35-36,40-41,46-48,50-51H,15-18,20-22H2,(H,42,52)(H,43,53)(H,44,49)(H,45,54)/t26-,29-,30+,31+,32+,33-,35-,36-/m1/s1

>  <InChI Key>
HYGMTQWZNZMJMO-TZRHQADPSA-N

