
 CHEMBL138120

 89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL138120

>  <PubChem CID>
44357087

>  <Formula>
C32H44N6O7

>  <Molecular Weight>
624.739000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)C(C)C)CC(=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)N1C)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C32H44N6O7/c1-17(2)13-25-30(43)34-22(14-19-16-33-21-10-7-6-9-20(19)21)28(41)35-23(15-26(39)40)31(44)38-12-8-11-24(38)29(42)36-27(18(3)4)32(45)37(25)5/h6-7,9-10,16-18,22-25,27,33H,8,11-15H2,1-5H3,(H,34,43)(H,35,41)(H,36,42)(H,39,40)/t22-,23-,24+,25+,27-/m0/s1

>  <InChI Key>
DAFCCKSWJXSKCS-VHXXSLDJSA-N

