54680510
  -OEChem-05072400572D

 69 71  0     1  0  0  0  0  0999 V2000
    7.2062    3.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   -0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    2.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -0.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1499    2.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8911    1.2922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1764    1.6399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9133    3.1068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7793    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2900    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489    1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    0.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    2.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610    3.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    4.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    3.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    3.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    3.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    2.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    4.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    0.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -2.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000   -0.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100   -1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -2.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100   -3.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531   -4.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -4.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270   -4.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 53  1  0  0  0  0
  6 22  1  0  0  0  0
  6 57  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  1  0  0  0
 11 19  1  1  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAAAAAAgIAAICAEAAEgJBBIAIQACUAAEwAALsYPL7PTPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>Z</I>,7<I>R</I>)-3-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one

> <PUBCHEM_IUPAC_NAME>
(5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34O7/c1-7-9-11-13-17(29)19-21-22(28(6)23(31)16(3)25(33)35-28)20(18(30)14-12-10-8-2)26(4,24(19)32)15-27(21,5)34/h7-14,20-22,29,31,34H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,19-17-/t20-,21-,22-,26-,27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMQXRADHKMCNLK-SDGZPVPKSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
482.23045342

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34O7

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(CC2(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]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C[C@@]2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.23045342

> <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>
12  1  6
10  37  5
11  19  5
14  21  5
8  36  5
9  17  6

$$$$