
 AC1N6QW1

 60 60  0  0  0  0  0  0  0  0999 V2000
    8.4246    6.8233    1.2254 C   0  0  0  0  0
    7.1072    6.9642    0.4787 C   0  0  0  0  0
    6.0550    5.9348    0.8958 C   0  0  0  0  0
    6.4660    4.4893    0.6012 C   0  0  0  0  0
    5.3302    3.5175    0.9490 C   0  0  0  0  0
    5.6724    2.0331    0.7509 C   0  0  0  0  0
    6.0784    1.6825   -0.6570 C   0  0  0  0  0
    6.8594    0.6402   -0.9931 C   0  0  0  0  0
    7.2307    0.2920   -2.4070 C   0  0  0  0  0
    8.6878   -0.1763   -2.6700 C   0  0  0  0  0
    8.5421   -0.9712   -3.9825 C   0  0  0  0  0
    7.2443   -1.7616   -3.8573 C   0  0  0  0  0
    6.4221   -0.8765   -2.9584 C   0  0  0  0  0
    5.2369   -1.0890   -2.7264 O   0  0  0  0  0
    8.4392   -0.0494   -5.0676 O   0  0  0  0  0
    9.3048   -1.0337   -1.5403 C   0  0  0  0  0
   10.7134   -1.5338   -1.7403 C   0  0  0  0  0
   11.6403   -1.0118   -2.5585 C   0  0  0  0  0
   13.0311   -1.5613   -2.7073 C   0  0  0  0  0
   13.2102   -2.4048   -3.9760 C   0  0  0  0  0
   12.8433   -1.6973   -5.2814 C   0  0  0  0  0
   13.6826   -0.4673   -5.5269 C   0  0  0  0  0
   14.8542   -0.3459   -5.1990 O   0  0  0  0  0
   12.9504    0.4704   -6.1895 O   0  0  0  0  0
   13.6627    1.6794   -6.4559 C   0  0  0  0  0
    6.7019    1.6614    1.6642 O   0  0  0  0  0
    9.0865    7.6601    0.9810 H   0  0  0  0  0
    8.9438    5.9009    0.9487 H   0  0  0  0  0
    8.2657    6.8207    2.3083 H   0  0  0  0  0
    7.2905    6.8942   -0.5997 H   0  0  0  0  0
    6.7040    7.9664    0.6672 H   0  0  0  0  0
    5.1234    6.1610    0.3622 H   0  0  0  0  0
    5.8404    6.0454    1.9658 H   0  0  0  0  0
    7.3578    4.2333    1.1821 H   0  0  0  0  0
    6.7270    4.3983   -0.4593 H   0  0  0  0  0
    4.4455    3.7669    0.3497 H   0  0  0  0  0
    5.0599    3.6697    2.0020 H   0  0  0  0  0
    4.7832    1.4467    1.0089 H   0  0  0  0  0
    5.6538    2.2995   -1.4472 H   0  0  0  0  0
    7.1896   -0.0250   -0.1981 H   0  0  0  0  0
    7.0188    1.1434   -3.0691 H   0  0  0  0  0
    9.3064    0.7176   -2.8220 H   0  0  0  0  0
    9.3885   -1.6292   -4.1955 H   0  0  0  0  0
    6.7378   -1.8977   -4.8159 H   0  0  0  0  0
    7.4005   -2.7173   -3.3497 H   0  0  0  0  0
    8.4423   -0.5618   -5.8965 H   0  0  0  0  0
    8.6681   -1.9089   -1.3601 H   0  0  0  0  0
    9.3196   -0.4613   -0.6056 H   0  0  0  0  0
   10.9811   -2.4006   -1.1353 H   0  0  0  0  0
   11.4174   -0.1249   -3.1477 H   0  0  0  0  0
   13.2903   -2.1793   -1.8383 H   0  0  0  0  0
   13.7392   -0.7245   -2.7003 H   0  0  0  0  0
   12.5974   -3.3112   -3.8911 H   0  0  0  0  0
   14.2540   -2.7397   -4.0229 H   0  0  0  0  0
   11.7830   -1.4219   -5.2730 H   0  0  0  0  0
   12.9965   -2.3762   -6.1275 H   0  0  0  0  0
   13.9320    2.1756   -5.5181 H   0  0  0  0  0
   13.0043    2.3433   -7.0227 H   0  0  0  0  0
   14.5540    1.4785   -7.0587 H   0  0  0  0  0
    7.5360    2.0029    1.3043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
M  END

>  <Chemical Name>
AC1N6QW1

>  <PubChem CID>
4264392

>  <Formula>
C21H34O5

>  <Molecular Weight>
366.498000

>  <IUPAC Name>
methyl 7-[5-hydroxy-2-(3-hydroxyoct-1-enyl)-3-oxocyclopentyl]hept-5-enoate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)OC)O

>  <Isomeric SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)OC)O

>  <InChI Std. ID>
InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3

>  <InChI Key>
WNBMQMMGBBWUOZ-UHFFFAOYSA-N

