168338
  -OEChem-04232402412D

 47 52  0     1  0  0  0  0  0999 V2000
    1.6781    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332   -1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    4.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    1.6098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4162    0.6701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7846    2.2280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3857    1.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6445    0.7533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0434    1.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0733   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7811    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -1.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8043   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    2.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    2.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    2.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   -0.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    3.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -2.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -3.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -2.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -5.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  1  1  6  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 10  3  1  6  0  0  0
  3 43  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  1  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAASAAAAA0SJECBIAAAACBgAAAGgAACAAAD1SgmAIyDIAABkCIAijSiAICCAAkIAAIiAFGCMgNJxYENQqCWSCl4BELKYPK7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(3-furanyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,15<I>S</I>)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>13,15</SUP>]heptadec-8-ene-7,17-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-oxidanyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3S,5R,11R,12R,13S,15S)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12+,13+,14+,15+,18-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUFRUKAPNGPYSR-UFTRZQDCSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
372.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC=C3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC=C3C(=O)O[C@H](C[C@]3([C@@H]1[C@@H]4[C@H]5[C@@H]([C@]2(C(=O)O4)O)O5)C)C6=COC=C6

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
11  1  6
12  1  6
13  31  5
14  21  6
22  24  5
24  25  8
24  26  8
25  27  8
10  3  6
7  26  8
7  27  8
8  17  5
9  28  5

$$$$
