23727886
  -OEChem-05112416402D

 51 57  0     1  0  0  0  0  0999 V2000
    7.8217    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    0.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8380    0.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1060    0.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6975   -0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9881   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1960   -0.2967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3173    0.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8380    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1060    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4613    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652   -1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3894    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -2.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    1.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195   -1.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -2.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -1.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    2.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929    0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -0.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012   -0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    2.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    1.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  1  0  0  0
 11 18  1  0  0  0  0
 11 30  1  1  0  0  0
 12 19  1  0  0  0  0
 12 23  1  6  0  0  0
 12 24  1  0  0  0  0
 13 26  1  1  0  0  0
 14 31  1  1  0  0  0
 15 21  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  1  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23727886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaIAAAA0aJECBgASAEiQAAAAGgAAAAAADxSwgAMCCAAABACIAoDSCAAAAAAgAAAAAAEAAEgQABYIAQAiAAAFoAAEAIHK7PzPgAAAAAAAAADAAAYAADAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-methylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-methylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,6<I>R</I>,8<I>R</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,15<I>R</I>,18<I>S</I>,21<I>S</I>)-10,15-dimethyl-3-methylidene-7,9,11,19-tetraoxaheptacyclo[11.7.1.1<SUP>1,4</SUP>.0<SUP>6,21</SUP>.0<SUP>8,14</SUP>.0<SUP>10,15</SUP>.0<SUP>13,18</SUP>]docosane-2,20-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-methylidene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-methylidene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-methylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O6/c1-9-10-6-11-13-20(7-10,15(9)22)17(23)26-12-4-5-18(2)14-16(25-11)27-19(18,3)24-8-21(12,13)14/h10-14,16H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,18-,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KHSZBACMZSPKIH-VOESIWPGSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
372.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C45C1C(OC6C4C7(CC(C6)C(=C)C7=O)C(=O)O3)OC2(OC5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3[C@]45[C@@H]1[C@H](O[C@H]6[C@@H]4[C@]7(C[C@@H](C6)C(=C)C7=O)C(=O)O3)O[C@]2(OC5)C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  22  5
11  30  5
12  23  6
13  26  5
14  31  5
15  32  6
20  41  5
7  16  6
8  28  5
9  29  6

$$$$