
 cloprostenol

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.9003   -1.3760    0.4341 C   0  0  0  0  0
   -1.3861    0.0742    0.5931 C   0  0  0  0  0
   -0.4327    0.9765   -0.2197 C   0  0  0  0  0
    0.8515    0.1077   -0.2962 C   0  0  0  0  0
    0.3000   -1.3154   -0.5099 C   0  0  0  0  0
   -0.1786   -1.5372   -1.8321 O   0  0  0  0  0
    1.9319    0.6363   -1.2122 C   0  0  0  0  0
    2.7530   -0.0970   -1.9824 C   0  0  0  0  0
    3.8157    0.3746   -2.9427 C   0  0  0  0  0
    4.1228    1.8879   -3.0238 C   0  0  0  0  0
    4.5599    2.2567   -4.3422 O   0  0  0  0  0
    3.6000    2.3944   -5.3092 C   0  0  0  0  0
    4.0475    2.1801   -6.6149 C   0  0  0  0  0
    3.1637    2.2982   -7.6861 C   0  0  0  0  0
    1.8324    2.6448   -7.4688 C   0  0  0  0  0
    1.3856    2.8760   -6.1689 C   0  0  0  0  0
    2.2675    2.7526   -5.0907 C   0  0  0  0  0
    3.7183    2.0135   -9.2900 Cl  0  0  0  0  0
    5.0058   -0.3434   -2.5960 O   0  0  0  0  0
   -1.0247    1.3763   -1.5899 C   0  0  0  0  0
   -2.1626    2.3542   -1.4622 C   0  0  0  0  0
   -2.0903    3.6487   -1.8091 C   0  0  0  0  0
   -3.2486    4.5988   -1.6959 C   0  0  0  0  0
   -3.0343    5.5992   -0.5617 C   0  0  0  0  0
   -4.2223    6.5435   -0.4291 C   0  0  0  0  0
   -4.0184    7.4837    0.7217 C   0  0  0  0  0
   -4.3546    7.2937    1.8779 O   0  0  0  0  0
   -3.3608    8.6049    0.3686 O   0  0  0  0  0
   -1.3397    0.4369    1.9750 O   0  0  0  0  0
   -0.6055   -1.7960    1.4023 H   0  0  0  0  0
   -1.7000   -2.0016    0.0216 H   0  0  0  0  0
   -2.4307    0.1670    0.2838 H   0  0  0  0  0
   -0.2021    1.8947    0.3382 H   0  0  0  0  0
    1.3002    0.1286    0.7095 H   0  0  0  0  0
    1.0321   -2.0941   -0.2740 H   0  0  0  0  0
    0.5623   -1.4254   -2.4506 H   0  0  0  0  0
    2.0290    1.7195   -1.1967 H   0  0  0  0  0
    2.6751   -1.1837   -1.9533 H   0  0  0  0  0
    3.5298    0.0059   -3.9341 H   0  0  0  0  0
    4.9623    2.1243   -2.3589 H   0  0  0  0  0
    3.3031    2.5322   -2.7034 H   0  0  0  0  0
    5.0856    1.9097   -6.7892 H   0  0  0  0  0
    1.1433    2.7421   -8.3034 H   0  0  0  0  0
    0.3503    3.1602   -5.9936 H   0  0  0  0  0
    1.8799    2.9674   -4.1011 H   0  0  0  0  0
    5.2837   -0.0417   -1.7146 H   0  0  0  0  0
   -1.4070    0.5060   -2.1322 H   0  0  0  0  0
   -0.2454    1.8164   -2.2227 H   0  0  0  0  0
   -3.1009    1.9593   -1.0760 H   0  0  0  0  0
   -1.1606    4.0572   -2.1991 H   0  0  0  0  0
   -4.1832    4.0480   -1.5322 H   0  0  0  0  0
   -3.3600    5.1283   -2.6498 H   0  0  0  0  0
   -2.1187    6.1783   -0.7387 H   0  0  0  0  0
   -2.8838    5.0642    0.3851 H   0  0  0  0  0
   -5.1510    5.9886   -0.2505 H   0  0  0  0  0
   -4.3759    7.1234   -1.3462 H   0  0  0  0  0
   -3.2844    9.1061    1.2074 H   0  0  0  0  0
   -0.4263    0.3576    2.2933 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
cloprostenol

>  <PubChem CID>
5311053

>  <Formula>
C22H29ClO6

>  <Molecular Weight>
424.918000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

>  <InChI Key>
VJGGHXVGBSZVMZ-QIZQQNKQSA-N

