
 CID 53394056

 57 58  0  0  0  0  0  0  0  0999 V2000
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    0.4142    1.3482    0.0842 C   0  0  0  0  0
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    3.7229    3.8178    0.1023 C   0  0  0  0  0
    3.2040    5.2715    0.0327 C   0  0  0  0  0
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    4.3738    6.2775    0.0000 C   0  0  0  0  0
    5.2228    6.1057   -1.1553 C   0  0  0  0  0
    5.9225    5.9641   -2.1076 C   0  0  0  0  0
    6.7715    5.7922   -3.2629 C   0  0  0  0  0
    7.9656    6.7522   -3.2565 C   0  0  0  0  0
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    6.3213    7.5915   -4.8841 C   0  0  0  0  0
    6.0014    6.1185   -4.5553 C   0  0  0  0  0
    6.4537    5.2841   -5.7630 C   0  0  0  0  0
    7.1585    6.2579   -6.6588 C   0  0  0  0  0
    8.1563    5.9887   -7.5159 C   0  0  0  0  0
    8.7317    4.6429   -7.8278 C   0  0  0  0  0
   10.1213    4.7027   -7.5222 O   0  0  0  0  0
   10.7592    3.4359   -7.6163 C   0  0  0  0  0
   10.8777    2.8264   -9.0109 C   0  0  0  0  0
   10.4810    3.2923  -10.0662 O   0  0  0  0  0
   11.4885    1.6223   -8.9919 O   0  0  0  0  0
    6.6415    7.6354   -6.3751 C   0  0  0  0  0
    9.0892    6.1746   -3.9189 O   0  0  0  0  0
    3.8646    7.6107   -0.0205 O   0  0  0  0  0
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    4.3914    3.6073   -0.7402 H   0  0  0  0  0
    4.3082    3.6704    1.0179 H   0  0  0  0  0
    2.6068    5.3934   -0.8829 H   0  0  0  0  0
    2.7915    5.4641    2.1714 H   0  0  0  0  0
    1.3932    4.9314    1.2220 H   0  0  0  0  0
    1.8918    6.6123    1.1633 H   0  0  0  0  0
    4.9661    6.1806    0.9171 H   0  0  0  0  0
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    8.3018    6.9901   -2.2413 H   0  0  0  0  0
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    8.6056    6.8089   -8.0740 H   0  0  0  0  0
    8.5847    4.4390   -8.8923 H   0  0  0  0  0
    8.2542    3.8445   -7.2517 H   0  0  0  0  0
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   11.5017    1.3516   -9.9347 H   0  0  0  0  0
    5.7199    7.7925   -6.9485 H   0  0  0  0  0
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    8.9805    6.2666   -4.8820 H   0  0  0  0  0
    3.4244    7.7316   -0.8790 H   0  0  0  0  0
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  4  5  1  0  0  0
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  5 33  1  0  0  0
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M  END

>  <Chemical Name>
CID 53394056

>  <PubChem CID>
53394056

>  <Formula>
C22H30O5

>  <Molecular Weight>
374.477000

>  <IUPAC Name>
2-[2-[5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCOCC(=O)O)C2)O)O

>  <Isomeric SMILES>
CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCOCC(=O)O)C2)O)O

>  <InChI Std. ID>
InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)

>  <InChI Key>
ARUGKOZUKWAXDS-UHFFFAOYSA-N

