
 CHEMBL343768

 83 85  0  0  0  0  0  0  0  0999 V2000
    1.8278    0.8511   -2.1308 C   0  0  0  0  0
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    4.7303    1.1917    2.2203 H   0  0  0  0  0
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    5.8468    2.5627    6.3142 H   0  0  0  0  0
    3.8384    3.6772    9.5069 H   0  0  0  0  0
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    7.9514    5.2811    3.9646 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL343768

>  <PubChem CID>
44357338

>  <Formula>
C29H40N6O7S

>  <Molecular Weight>
616.734000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H40N6O7S/c1-14(2)9-19-25(38)31-20(10-16-12-30-18-8-6-5-7-17(16)18)26(39)32-21(11-23(36)37)27(40)34-22(13-43)28(41)35-24(15(3)4)29(42)33-19/h5-8,12,14-15,19-22,24,30,43H,9-11,13H2,1-4H3,(H,31,38)(H,32,39)(H,33,42)(H,34,40)(H,35,41)(H,36,37)/t19-,20+,21+,22-,24+/m1/s1

>  <InChI Key>
FGYIRRQWZFHAAV-WGNYYXNJSA-N

