5280723
  -OEChem-05302104252D

 59 59  0     1  0  0  0  0  0999 V2000
   11.9356   -2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -2.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1755   -1.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9845   -2.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6755   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    0.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9075    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815   -1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -3.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -2.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -2.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    1.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -2.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9856    2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841    2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -4.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5615    4.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630    3.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9496    3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1765    4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3296    4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
 17  3  1  1  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAAgAFBYAAQAAUAAE4AAIEAOKyOCOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>)-3-hydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1R,2R,3R)-3-oxidanyl-5-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-cyclopentyl]enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMVPRGQOIOIIMI-DWKJAMRDSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
354.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.24062418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
17  3  5
6  10  6
7  13  5

$$$$
