54742998
  -OEChem-04262414572D

 70 72  0     1  0  0  0  0  0999 V2000
    7.2062    2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    3.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -3.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184   -0.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8911    0.3651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1499    1.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1764    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9133    2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2900   -0.1438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0958   -1.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7793    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2900   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7900   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711   -0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    2.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    2.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    2.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    3.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    0.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    1.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -1.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887   -3.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9800   -2.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -1.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    1.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800   -3.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -3.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100   -2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -2.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 56  1  0  0  0  0
  7 21  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  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  2  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 36  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54742998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgIAAICAFAAEgJBBIIIQACUAAEgAALoYPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,4S,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-3-hydroxy-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/h7-11,13,18-21,31,35H,12,14H2,1-6H3/b9-7+,10-8+,13-11+/t18?,19-,20-,21-,26-,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJDPXHUEJFRDFJ-LGFSFVDUSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
498.22536804

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34O8

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCCC(=O)C1C(C2C(C(=O)C1(C(=O)C2(C)O)C)C(=O)C=CC=CC)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]2C(C(=O)[C@@]1(C(=O)[C@@]2(C)O)C)C(=O)/C=C/C=C/C)[C@@]3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.22536804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  38  5
11  18  6
12  19  5
14  21  3
15  23  5
9  37  5

$$$$