
 CHEMBL387446

 79 81  0  0  0  0  0  0  0  0999 V2000
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    7.0745   -0.3461   -2.5839 H   0  0  0  0  0
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   10.9553   -3.2982    0.9569 H   0  0  0  0  0
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   11.2851    0.2870    0.0050 H   0  0  0  0  0
    6.9889    0.7122    4.9078 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL387446

>  <PubChem CID>
11994558

>  <Formula>
C30H40N4O5

>  <Molecular Weight>
536.673000

>  <IUPAC Name>
(2E,7S,10S,13R)-13-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-6,9,12-trione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NC/C=C/C2=CC=CC=C2OCCN[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H40N4O5/c1-4-8-24-28(36)32-16-7-10-22-9-5-6-11-26(22)39-18-17-31-25(19-21-12-14-23(35)15-13-21)29(37)34-27(20(2)3)30(38)33-24/h5-7,9-15,20,24-25,27,31,35H,4,8,16-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/b10-7+/t24-,25+,27-/m0/s1

>  <InChI Key>
CXNVASKCTNQIAR-FHPOJIKLSA-N

