
 5-cis Carbaprostacyclin

 59 60  0  0  0  0  0  0  0  0999 V2000
    1.7740    6.3431   -2.9704 C   0  0  0  0  0
    2.1447    4.9452   -2.5024 C   0  0  0  0  0
    3.3705    4.9684   -1.5903 C   0  0  0  0  0
    3.7653    3.5564   -1.1527 C   0  0  0  0  0
    5.0072    3.5850   -0.2590 C   0  0  0  0  0
    5.4701    2.1981    0.2100 C   0  0  0  0  0
    5.8624    1.2976   -0.9341 C   0  0  0  0  0
    7.1086    1.0341   -1.3634 C   0  0  0  0  0
    7.5315    0.1436   -2.5171 C   0  0  0  0  0
    7.9327    1.0062   -3.7285 C   0  0  0  0  0
    6.6591    1.1562   -4.5613 C   0  0  0  0  0
    5.7458   -0.0306   -4.2002 C   0  0  0  0  0
    6.4608   -0.8134   -3.0811 C   0  0  0  0  0
    7.0554   -2.0703   -3.7448 C   0  0  0  0  0
    6.6971   -1.9539   -5.1994 C   0  0  0  0  0
    7.3433   -2.5099   -6.2370 C   0  0  0  0  0
    8.5574   -3.3920   -6.1497 C   0  0  0  0  0
    8.1804   -4.8696   -6.2263 C   0  0  0  0  0
    9.4111   -5.7574   -6.0913 C   0  0  0  0  0
    9.0193   -7.2046   -6.1203 C   0  0  0  0  0
    8.6949   -7.8843   -5.1613 O   0  0  0  0  0
    9.0103   -7.7170   -7.3648 O   0  0  0  0  0
    5.5274   -1.0266   -5.3345 C   0  0  0  0  0
    8.9742    0.3907   -4.4811 O   0  0  0  0  0
    6.5612    2.3610    1.1114 O   0  0  0  0  0
    0.8920    6.3049   -3.6172 H   0  0  0  0  0
    2.5926    6.7956   -3.5393 H   0  0  0  0  0
    1.5452    6.9940   -2.1206 H   0  0  0  0  0
    2.3425    4.3150   -3.3774 H   0  0  0  0  0
    1.2937    4.5043   -1.9705 H   0  0  0  0  0
    3.1617    5.5840   -0.7069 H   0  0  0  0  0
    4.2109    5.4356   -2.1185 H   0  0  0  0  0
    3.9547    2.9498   -2.0456 H   0  0  0  0  0
    2.9340    3.0892   -0.6114 H   0  0  0  0  0
    4.8090    4.2062    0.6246 H   0  0  0  0  0
    5.8300    4.0859   -0.7873 H   0  0  0  0  0
    4.6689    1.7106    0.7764 H   0  0  0  0  0
    5.0150    0.8432   -1.4407 H   0  0  0  0  0
    7.9491    1.4977   -0.8480 H   0  0  0  0  0
    8.3876   -0.4406   -2.1560 H   0  0  0  0  0
    8.3156    1.9887   -3.4321 H   0  0  0  0  0
    6.8646    1.2224   -5.6346 H   0  0  0  0  0
    6.1464    2.0807   -4.2667 H   0  0  0  0  0
    4.7778    0.3587   -3.8630 H   0  0  0  0  0
    5.7584   -1.1424   -2.3065 H   0  0  0  0  0
    6.5703   -2.9618   -3.3293 H   0  0  0  0  0
    8.1299   -2.1647   -3.5700 H   0  0  0  0  0
    6.9732   -2.3248   -7.2453 H   0  0  0  0  0
    9.1211   -3.1981   -5.2312 H   0  0  0  0  0
    9.2313   -3.1340   -6.9758 H   0  0  0  0  0
    7.6731   -5.0804   -7.1765 H   0  0  0  0  0
    7.4641   -5.1158   -5.4315 H   0  0  0  0  0
    9.9332   -5.5694   -5.1458 H   0  0  0  0  0
   10.1344   -5.5618   -6.8914 H   0  0  0  0  0
    8.7196   -8.6441   -7.2371 H   0  0  0  0  0
    4.6026   -1.5906   -5.1647 H   0  0  0  0  0
    5.4630   -0.5424   -6.3138 H   0  0  0  0  0
    8.5832   -0.2831   -5.0634 H   0  0  0  0  0
    7.2090    2.9434    0.6825 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 13  1  0  0  0
 12 23  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 23  1  0  0  0
 15 16  2  0  0  0
 16 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 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
 23 56  1  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>
5-cis Carbaprostacyclin

>  <PubChem CID>
2552

>  <Formula>
C21H34O4

>  <Molecular Weight>
350.499000

>  <IUPAC Name>
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)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/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)

>  <InChI Key>
XZFRIPGNUQRGPI-UHFFFAOYSA-N

