165001
  -OEChem-05092414372D

 48 52  0     1  0  0  0  0  0999 V2000
    5.9669    4.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -4.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    3.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4782    3.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8720    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    2.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    1.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    2.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    2.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    4.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -2.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 41  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
 12  3  1  1  0  0  0
  3 43  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAAD1SgmAIyBoAABgCIAqBSAAICCAAgIAAIiAFGCIgNNzaGMRqAcCAl4BUJuAfK7PzPoAAACAAIAADCAAYQADCAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,13<I>S</I>,16<I>R</I>,17<I>R</I>,18<I>S</I>)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0<SUP>3,12</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_NAME>
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,13S,16R,17R,18S)-2,2-dimethyl-7,13,16,17-tetrakis(oxidanyl)-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJKLDOLOCIQYFS-PRTISISMSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
358.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  1  6
14  32  5
11  2  6
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
12  3  5
7  27  5
8  28  5

$$$$