448457
  -OEChem-05302104242D

 57 57  0     1  0  0  0  0  0999 V2000
    7.4820   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5698   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0698   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0698   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3018    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -2.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -3.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3799    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5708    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
 15  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  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 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  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 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAAgAFBYAAQAAUAAEoAAIEAOKyKAOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
352.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.22497412

> <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>
2

> <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
15  3  5
6  11  6
7  12  5

$$$$
