5280888
  -OEChem-05302104262D

 60 60  0     1  0  0  0  0  0999 V2000
    9.0877   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1755   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6755   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9845   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6755   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9781   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9856    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -3.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5615    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9496    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1765    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3296    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 36  1  0  0  0  0
 10  2  1  6  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
 17  4  1  1  0  0  0
  4 52  1  0  0  0  0
  5 26  1  0  0  0  0
  5 60  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPKzODOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxo-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]-6-oxidanylidene-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-keto-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFGOFTHODYBSGM-ZUNNJUQCSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
370.23553880

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.23553880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9  1  6
10  2  6
17  4  5
7  12  6
8  13  5

$$$$
