
 CHEMBL443716

109109  0  0  0  0  0  0  0  0999 V2000
    6.6751    7.4707  -15.6829 C   0  0  0  0  0
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   14.3153   21.9324    9.8911 H   0  0  0  0  0
   15.0442   20.6016   10.7930 H   0  0  0  0  0
   12.8590   20.1615   11.9267 H   0  0  0  0  0
   12.1139   21.4761   11.0144 H   0  0  0  0  0
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   12.3050   21.3295   14.1043 H   0  0  0  0  0
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   13.9008   22.9943   15.1008 H   0  0  0  0  0
   10.9628   23.8230   15.3790 H   0  0  0  0  0
   12.2710   24.2121   16.5092 H   0  0  0  0  0
   11.7562   22.5296   16.2997 H   0  0  0  0  0
   15.2216   11.7583    0.6066 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL443716

>  <PubChem CID>
44571473

>  <Formula>
C38H66O5

>  <Molecular Weight>
602.941000

>  <IUPAC Name>
1-(3-hexadecanoyl-2,4,6-trihydroxyphenyl)hexadecan-1-one

>  <XlogP>
16.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCCCCCCCCCCCC)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCCCCCCCCCCCC)O

>  <InChI Std. ID>
InChI=1S/C38H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)36-34(41)31-35(42)37(38(36)43)33(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,41-43H,3-30H2,1-2H3

>  <InChI Key>
AYQIMSFKYLNEFU-UHFFFAOYSA-N

