
 CHEMBL138317

 69 70  0  0  0  0  0  0  0  0999 V2000
    6.4235    2.2670    5.4966 C   0  0  0  0  0
    7.4155    1.2811    5.0740 C   0  0  0  0  0
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    7.5452   -2.0577    2.3368 O   0  0  0  0  0
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    8.8303   -1.5510    4.5269 H   0  0  0  0  0
   10.1316   -0.3884    4.7216 H   0  0  0  0  0
    9.6845    0.5337    2.4303 H   0  0  0  0  0
   10.2010   -2.4904    2.4457 H   0  0  0  0  0
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   10.7634   -1.3154    1.2416 H   0  0  0  0  0
    7.2822   -0.0425    2.2347 H   0  0  0  0  0
    8.4569    0.2681    0.0464 H   0  0  0  0  0
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    7.8442    1.6052   -7.9275 H   0  0  0  0  0
    6.9249    0.1506   -8.2902 H   0  0  0  0  0
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    9.0279   -1.1571   -8.5300 H   0  0  0  0  0
   12.1330   -0.0393   -7.7799 H   0  0  0  0  0
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    5.9669   -3.6428   -5.1852 H   0  0  0  0  0
    7.9783   -4.4036   -1.5934 H   0  0  0  0  0
    8.5769   -4.7284   -3.2040 H   0  0  0  0  0
    9.3689   -2.4263   -3.4793 H   0  0  0  0  0
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    3.7615   -6.6759   -2.2155 H   0  0  0  0  0
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    2.6951   -3.0750   -2.9356 H   0  0  0  0  0
    1.7043   -3.5855   -1.5664 H   0  0  0  0  0
    6.6586   -2.1428    1.9479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL138317

>  <PubChem CID>
15031387

>  <Formula>
C27H37IO4

>  <Molecular Weight>
552.493000

>  <IUPAC Name>
(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-iodopent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C#CCCCI)O

>  <Isomeric SMILES>
CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)/C[C@]2(C[C@H]1O)C#CCCCI)O

>  <InChI Std. ID>
InChI=1S/C27H37IO4/c1-3-4-10-20(2)24(29)14-13-22-23-17-21(11-6-7-12-26(31)32)18-27(23,19-25(22)30)15-8-5-9-16-28/h11,13-14,20,22-25,29-30H,5-7,9-10,12,16-19H2,1-2H3,(H,31,32)/b14-13+,21-11+/t20?,22-,23-,24-,25-,27+/m1/s1

>  <InChI Key>
DJIYXYQVQHFZSA-RDSSFFCKSA-N

