54749169
  -OEChem-04192419592D

 70 72  0     1  0  0  0  0  0999 V2000
    8.0021   -0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    3.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    4.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8911    1.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1764    1.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1499    2.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9133    3.0268    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0958   -0.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7793    3.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -0.1626    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
    6.8986   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.8316    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
    6.4760   -2.7984    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
   10.7900   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -3.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -4.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7869    3.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7873    0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9002    2.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0481   -1.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -1.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4100   -1.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54749169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgIAAICAFAAEgJBBIIIQACUAAEwAALsQPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5Z,7R,8S)-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-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,4S,5Z,7R,8S)-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(E)-1-oxohex-4-enyl]bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>Z</I>,7<I>R</I>,8<I>S</I>)-7-[(<I>E</I>)-hex-4-enoyl]-3-hydroxy-8-[(2<I>R</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,4S,5Z,7R,8S)-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-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,4S,5Z,7R,8S)-8-[(2R)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-7-[(E)-hex-4-enoyl]-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,4S,5Z,7R,8S)-7-[(E)-hex-4-enoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2R)-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/C28H34O8/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/h7-11,13,19-21,29,31,35H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16-/t19-,20-,21-,26-,27?,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KCPUSSJDCHTZSH-XQNOLLRPSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
498.22536804

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34O8

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCCC(=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/CCC(=O)[C@@H]1[C@H]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C(=O)C2(C)O)C)[C@@]3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.22536804

> <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>
4

> <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  38  5
11  19  5
12  18  6
14  22  6
13  2  3
9  37  5

$$$$