
 CHEMBL135906

 83 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL135906

>  <PubChem CID>
44357356

>  <Formula>
C29H40N6O8

>  <Molecular Weight>
600.673000

>  <IUPAC Name>
2-[(2S,5R,8S,11R,14S)-5-(hydroxymethyl)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CO)CC(=O)O)CC2=CNC3=CC=CC=C32

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)CO)CC(=O)O)CC2=CNC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C29H40N6O8/c1-14(2)9-19-25(39)31-20(10-16-12-30-18-8-6-5-7-17(16)18)26(40)32-21(11-23(37)38)27(41)34-22(13-36)28(42)35-24(15(3)4)29(43)33-19/h5-8,12,14-15,19-22,24,30,36H,9-11,13H2,1-4H3,(H,31,39)(H,32,40)(H,33,43)(H,34,41)(H,35,42)(H,37,38)/t19-,20+,21+,22-,24+/m1/s1

>  <InChI Key>
CDXSGCCZHDUESR-WGNYYXNJSA-N

