
 CHEMBL312541

 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL312541

>  <PubChem CID>
44314802

>  <Formula>
C33H42N6O7

>  <Molecular Weight>
634.734000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N3)C5CC5)C6CCCC6)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N[C@@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3)C5CC5)C6CCCC6)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1

>  <InChI Key>
DURQGRPWKJTJCL-YTFMROOWSA-N

