155289784
  -OEChem-04282423282D

 39 43  0     0  0  0  0  0  0999 V2000
   10.7758   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    1.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634    2.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -1.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823   -3.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7912    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133   -2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -2.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271   -2.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -2.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2627   -2.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    2.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155289784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAEiR9AAAGgAACAAADESAmAAyDsAABkCIAqDSCAACCAAkIAAIiAEGCMgMJzaONRqCe2Cl4BUIuYfL7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17,17-dimethyl-6-oxidanyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-9,21H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTYFEXJZZVARFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
334.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
334.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C

> <PUBCHEM_CACTVS_TPSA>
68.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
11  16  8
11  21  8
12  15  8
16  20  8
16  22  8
2  10  8
2  20  8
20  23  8
22  24  8
23  25  8
24  25  8
3  12  8
3  21  8
7  10  8
7  12  8
7  13  8
8  13  8
8  9  8
9  15  8

$$$$
