54726682
  -OEChem-05132410432D

 65 67  0     1  0  0  0  0  0999 V2000
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    6.8986   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5446    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8192    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5050    0.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1000   -0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54726682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgIAAICAFAAEgJBBIIIQACUAAEwAALsYPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,4S,5Z,7R,8S)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-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>,4<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-5-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-8-[(2<I>S</I>)-3-hydroxy-4-methyl-5-oxo-2<I>H</I>-furan-2-yl]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,4S,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-4-methyl-2H-furan-2-yl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O8/c1-6-8-10-12-15(28)17-20-18(22-21(30)14(3)24(32)35-22)19(16(29)13-11-9-7-2)26(4,23(17)31)25(33)27(20,5)34/h6-13,18-20,22,28,30,34H,1-5H3/b8-6+,9-7+,12-10+,13-11+,17-15-/t18-,19-,20-,22+,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTHCTFNYBLHZHJ-FMUXWJTNSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
482.19406791

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O8

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3C(=C(C(=O)O3)C)O

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.19406791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  1  6
10  37  5
11  18  6
12  20  5
17  39  6
9  36  5

$$$$