Marvin  09110709252D          

 30 30  0  0  1  0            999 V2000
    0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    3.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2835    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  1  0  0  0
  1  2  1  0  0  0  0
  2  7  1  6  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4 16  1  6  0  0  0
  5  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5 17  1  6  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 19  7  1  0  0  0  0
  9 26  1  0  0  0  0
 18  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 26  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 25 19  2  0  0  0  0
 20 25  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 23  1  0  0  0  0
 24 23  2  0  0  0  0
 27 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:31731

> <NAME>
isopropyl unoprostone

> <DEFINITION>
The isopropyl ester of unoprostone.

> <STAR>
3

> <SYNONYM>
unoprostone isopropyl ester; UF 021; propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate; Isopropyl unoprostone

> <IUPAC_NAME>
isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate

> <BRAND_NAME>
Rescula

> <FORMULA>
C25H44O5

> <MASS>
424.61386

> <MONOISOTOPIC_MASS>
424.31887

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C

> <INCHI>
InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1

> <INCHIKEY>
XXUPXHKCPIKWLR-JHUOEJJVSA-N

> <CAS_REGISTRY_NUMBER>
120373-24-2

> <REAXYS_REGISTRY_NUMBER>
13432477

> <CHEMIDPLUS>
120373-24-2

> <KEGG_DRUG_ACCESSION>
D01452

$$$$