162807
  -OEChem-04262400052D

 43 47  0     1  0  0  0  0  0999 V2000
    6.8190   -1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3419    0.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173   -3.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758   -0.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6098   -0.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2129   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    0.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3419    0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -0.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -3.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    3.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717   -1.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    3.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    3.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6342   -3.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  6  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAEiRQAAAGgAACAAADFSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNJyKGMRqCeCClwBULuAfA4PwOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]heneicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,10<I>S</I>)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>14,19</SUP>]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_NAME>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]heneicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIFYYPKWOQSCRI-AZUAARDMSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
338.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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
10  14  8
11  13  8
12  18  8
13  16  8
14  19  8
15  22  8
16  19  8
18  23  8
22  23  8
6  3  6
7  26  6
8  12  8
8  15  8

$$$$