
 Esuberaprost

 59 61  0  0  0  0  0  0  0  0999 V2000
   15.4958    1.3229    2.1259 C   0  0  0  0  0
   14.1860    1.0760    1.5171 C   0  0  0  0  0
   13.0985    0.8824    1.0589 C   0  0  0  0  0
   11.7271    0.6611    0.5546 C   0  0  0  0  0
   10.8431   -0.0717    1.5851 C   0  0  0  0  0
   10.7448    0.7185    2.9031 C   0  0  0  0  0
    9.4238   -0.3338    1.0265 C   0  0  0  0  0
    9.3979   -1.2010   -0.2006 C   0  0  0  0  0
    8.5672   -1.0062   -1.2385 C   0  0  0  0  0
    8.4579   -1.8668   -2.4720 C   0  0  0  0  0
    9.5047   -2.9753   -2.7192 C   0  0  0  0  0
    9.2227   -3.4025   -4.1568 C   0  0  0  0  0
    8.9041   -2.0937   -4.8787 C   0  0  0  0  0
    8.3322   -1.1212   -3.8202 C   0  0  0  0  0
    9.1731    0.0702   -4.0970 C   0  0  0  0  0
   10.1399   -0.2346   -5.0430 C   0  0  0  0  0
   10.1258   -1.5479   -5.4310 O   0  0  0  0  0
   11.0376    0.7084   -5.5229 C   0  0  0  0  0
   10.9252    2.0100   -5.0119 C   0  0  0  0  0
    9.9438    2.3308   -4.0611 C   0  0  0  0  0
    9.0556    1.3580   -3.6010 C   0  0  0  0  0
   12.0807    0.3775   -6.5567 C   0  0  0  0  0
   11.5200   -0.0678   -7.9154 C   0  0  0  0  0
   10.5850    0.9394   -8.5790 C   0  0  0  0  0
   11.3015    2.1995   -8.9686 C   0  0  0  0  0
   11.3909    3.2190   -8.3058 O   0  0  0  0  0
   11.9074    2.1033  -10.1670 O   0  0  0  0  0
   10.8534   -2.5422   -2.5878 O   0  0  0  0  0
    8.6362   -1.0062    2.0090 O   0  0  0  0  0
   15.4009    1.4331    3.2095 H   0  0  0  0  0
   15.9427    2.2389    1.7298 H   0  0  0  0  0
   16.1804    0.4935    1.9280 H   0  0  0  0  0
   11.7927    0.0782   -0.3715 H   0  0  0  0  0
   11.2749    1.6248    0.2907 H   0  0  0  0  0
   11.3081   -1.0371    1.8325 H   0  0  0  0  0
   10.2940    1.7030    2.7392 H   0  0  0  0  0
   11.7289    0.8669    3.3586 H   0  0  0  0  0
   10.1375    0.1847    3.6412 H   0  0  0  0  0
    8.9322    0.6261    0.8259 H   0  0  0  0  0
   10.0925   -2.0382   -0.2108 H   0  0  0  0  0
    7.8514   -0.1874   -1.1745 H   0  0  0  0  0
    7.4996   -2.3986   -2.3538 H   0  0  0  0  0
    9.3648   -3.8144   -2.0296 H   0  0  0  0  0
    8.3403   -4.0526   -4.1771 H   0  0  0  0  0
   10.0724   -3.9261   -4.6057 H   0  0  0  0  0
    8.2100   -2.2593   -5.7112 H   0  0  0  0  0
    7.2795   -0.8999   -4.0353 H   0  0  0  0  0
   11.5919    2.7962   -5.3636 H   0  0  0  0  0
    9.8700    3.3513   -3.6918 H   0  0  0  0  0
    8.2863    1.6198   -2.8822 H   0  0  0  0  0
   12.7193   -0.4200   -6.1552 H   0  0  0  0  0
   12.7464    1.2370   -6.7049 H   0  0  0  0  0
   10.9825   -1.0163   -7.8040 H   0  0  0  0  0
   12.3669   -0.2735   -8.5823 H   0  0  0  0  0
    9.7373    1.2023   -7.9375 H   0  0  0  0  0
   10.1471    0.5006   -9.4839 H   0  0  0  0  0
   12.3348    2.9769  -10.2880 H   0  0  0  0  0
   11.0210   -1.8252   -3.2259 H   0  0  0  0  0
    8.9819   -1.9110    2.0882 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 29  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 28  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 17  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
Esuberaprost

>  <PubChem CID>
10501053

>  <Formula>
C24H30O5

>  <Molecular Weight>
398.499000

>  <IUPAC Name>
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O

>  <Isomeric SMILES>
CC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15-,17-,19+,20+,21-,23-/m0/s1

>  <InChI Key>
CTPOHARTNNSRSR-NOQAJONNSA-N

