
 CHEMBL3301647

 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3301647

>  <PubChem CID>
90683480

>  <Formula>
C30H40N6O7

>  <Molecular Weight>
596.685000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H40N6O7/c1-15(2)12-20-25(37)32-21(13-17-14-31-19-9-6-5-8-18(17)19)26(38)35-24(30(42)43)29(41)36-11-7-10-22(36)27(39)34-23(16(3)4)28(40)33-20/h5-6,8-9,14-16,20-24,31H,7,10-13H2,1-4H3,(H,32,37)(H,33,40)(H,34,39)(H,35,38)(H,42,43)/t20-,21+,22-,23+,24+/m0/s1

>  <InChI Key>
BJBFASHBXRYVQT-OEYYQIPYSA-N

