
 CHEMBL308208

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL308208

>  <PubChem CID>
44308286

>  <Formula>
C28H36N6O7

>  <Molecular Weight>
568.631000

>  <IUPAC Name>
2-[(3S,6S,9S,12R,15S)-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]acetic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)CC3=CNC4=CC=CC=C43)C(C)C

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)CC3=CNC4=CC=CC=C43)C(C)C

>  <InChI Std. ID>
InChI=1S/C28H36N6O7/c1-14(2)23-28(41)34-10-6-9-21(34)27(40)32-19(11-16-13-29-18-8-5-4-7-17(16)18)26(39)31-20(12-22(35)36)25(38)30-15(3)24(37)33-23/h4-5,7-8,13-15,19-21,23,29H,6,9-12H2,1-3H3,(H,30,38)(H,31,39)(H,32,40)(H,33,37)(H,35,36)/t15-,19+,20-,21-,23-/m0/s1

>  <InChI Key>
HGWPPPNZQIZVHJ-YFJNJSKQSA-N

