54734315
  -OEChem-05122402532D

 68 70  0     1  0  0  0  0  0999 V2000
    3.7431   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    3.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    2.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613   -0.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    2.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    0.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    0.7533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5212    1.3716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2624    0.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8897   -0.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1506    2.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    0.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2846    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182    4.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182    5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4907    3.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    3.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -0.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973    4.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -1.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    2.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    2.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    2.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  1  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
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  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 56  1  0  0  0  0
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  9 37  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54734315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgIAAICAFAAEgJBBIIIQACUAAEwAALsYPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,5Z,7R,8S)-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(2E,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,5<I>Z</I>,7<I>R</I>,8<I>S</I>)-7-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2<I>S</I>)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(1R,3S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,5Z,7R,8S)-8-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimethyl-3-oxidanyl-5-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-furyl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,21-,26-,27+,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
POOKHYNGUAZJAE-RSCPWIFLSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
496.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=O)[C@@H]1[C@H](C2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C(=O)[C@@]2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
10  16  3
11  18  6
12  19  6
14  22  5
13  2  5
9  37  6

$$$$