
 CHEMBL335126

 80 82  0  0  0  0  0  0  0  0999 V2000
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    6.6602    3.7039    3.6326 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL335126

>  <PubChem CID>
44357159

>  <Formula>
C28H36N6O10

>  <Molecular Weight>
616.628000

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

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C28H36N6O10/c1-13(2)7-17-24(40)31-18(8-14-11-29-16-6-4-3-5-15(14)16)25(41)32-20(10-23(38)39)27(43)34-21(12-35)28(44)33-19(9-22(36)37)26(42)30-17/h3-6,11,13,17-21,29,35H,7-10,12H2,1-2H3,(H,30,42)(H,31,40)(H,32,41)(H,33,44)(H,34,43)(H,36,37)(H,38,39)/t17-,18+,19+,20+,21-/m1/s1

>  <InChI Key>
HAJUVHWNUVCXEM-NXNFSMPISA-N

