
 CHEMBL302776

 82 84  0  0  0  0  0  0  0  0999 V2000
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    2.6950    5.6550    3.4010 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL302776

>  <PubChem CID>
44308499

>  <Formula>
C29H40N6O7

>  <Molecular Weight>
584.674000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
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)CC2=CNC3=CC=CC=C32)CC(C)C)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H40N6O7/c1-14(2)10-20-27(40)32-21(11-17-13-30-19-9-7-6-8-18(17)19)28(41)33-22(12-23(36)37)26(39)31-16(5)25(38)35-24(15(3)4)29(42)34-20/h6-9,13-16,20-22,24,30H,10-12H2,1-5H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,38)(H,36,37)/t16-,20-,21+,22-,24-/m0/s1

>  <InChI Key>
GBGNTWNIJJNICS-LJHGKCNASA-N

