
 Isocarbacyclin

 59 60  0  0  0  0  0  0  0  0999 V2000
   -0.0353    0.3451    1.1540 C   0  0  0  0  0
    1.4368   -0.0262    1.2347 C   0  0  0  0  0
    2.3339    1.1898    1.0053 C   0  0  0  0  0
    3.8144    0.8042    1.0416 C   0  0  0  0  0
    4.7070    2.0190    0.7760 C   0  0  0  0  0
    6.2105    1.7032    0.7742 C   0  0  0  0  0
    6.5956    0.7145   -0.2979 C   0  0  0  0  0
    7.1331    0.9954   -1.4976 C   0  0  0  0  0
    7.4710    0.0188   -2.5930 C   0  0  0  0  0
    6.5799    0.1595   -3.8871 C   0  0  0  0  0
    6.3811   -1.2772   -4.4475 C   0  0  0  0  0
    7.4596   -2.0529   -3.7250 C   0  0  0  0  0
    7.3254   -1.4696   -2.3180 C   0  0  0  0  0
    8.2854   -2.3087   -1.4978 C   0  0  0  0  0
    8.0203   -3.6518   -2.1617 C   0  0  0  0  0
    7.4783   -3.5004   -3.3875 C   0  0  0  0  0
    8.3450   -4.9407   -1.4788 C   0  0  0  0  0
    9.8516   -5.2091   -1.4692 C   0  0  0  0  0
   10.1746   -6.5503   -0.8105 C   0  0  0  0  0
   11.6689   -6.8447   -0.8580 C   0  0  0  0  0
   11.9669   -8.1607   -0.2010 C   0  0  0  0  0
   12.1953   -8.3398    0.9831 O   0  0  0  0  0
   11.9166   -9.1958   -1.0594 O   0  0  0  0  0
    5.3024    0.7359   -3.6345 O   0  0  0  0  0
    6.9332    2.9195    0.6092 O   0  0  0  0  0
   -0.6588   -0.5380    1.3247 H   0  0  0  0  0
   -0.2836    0.7499    0.1675 H   0  0  0  0  0
   -0.2932    1.0952    1.9083 H   0  0  0  0  0
    1.6530   -0.7962    0.4849 H   0  0  0  0  0
    1.6463   -0.4627    2.2181 H   0  0  0  0  0
    2.1306    1.9484    1.7708 H   0  0  0  0  0
    2.0973    1.6400    0.0333 H   0  0  0  0  0
    3.9954    0.0295    0.2880 H   0  0  0  0  0
    4.0621    0.3729    2.0188 H   0  0  0  0  0
    4.5112    2.7903    1.5328 H   0  0  0  0  0
    4.4291    2.4768   -0.1832 H   0  0  0  0  0
    6.5061    1.2940    1.7466 H   0  0  0  0  0
    6.3827   -0.3189   -0.0362 H   0  0  0  0  0
    7.3391    2.0339   -1.7552 H   0  0  0  0  0
    8.5156    0.2067   -2.8792 H   0  0  0  0  0
    7.0912    0.7919   -4.6205 H   0  0  0  0  0
    6.5181   -1.3038   -5.5330 H   0  0  0  0  0
    5.3780   -1.6650   -4.2310 H   0  0  0  0  0
    8.4295   -1.8072   -4.1859 H   0  0  0  0  0
    6.3069   -1.6565   -1.9298 H   0  0  0  0  0
    9.3314   -2.0086   -1.6143 H   0  0  0  0  0
    8.0131   -2.3085   -0.4387 H   0  0  0  0  0
    7.2271   -4.3004   -4.0702 H   0  0  0  0  0
    7.8321   -5.7671   -1.9869 H   0  0  0  0  0
    7.9560   -4.9171   -0.4541 H   0  0  0  0  0
   10.3733   -4.4054   -0.9348 H   0  0  0  0  0
   10.2319   -5.2083   -2.4991 H   0  0  0  0  0
    9.6255   -7.3549   -1.3152 H   0  0  0  0  0
    9.8313   -6.5437    0.2317 H   0  0  0  0  0
   12.2431   -6.0684   -0.3394 H   0  0  0  0  0
   12.0374   -6.8688   -1.8907 H   0  0  0  0  0
   12.1056   -9.9784   -0.5001 H   0  0  0  0  0
    4.9340    0.3017   -2.8459 H   0  0  0  0  0
    6.5529    3.3810   -0.1563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
Isocarbacyclin

>  <PubChem CID>
5311244

>  <Formula>
C21H34O4

>  <Molecular Weight>
350.499000

>  <IUPAC Name>
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1

>  <InChI Key>
JANVYOZZTKSZGN-WCAFQOMDSA-N

