299674
  -OEChem-05122419482D

 57 61  0     1  0  0  0  0  0999 V2000
    7.3950    3.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    3.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -3.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -2.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541    2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    1.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3476    1.9577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6541    0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4237    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9151    2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1541    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    1.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    2.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    2.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775   -0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -4.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677   -3.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1541    0.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7741    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1541    2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -3.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -3.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -2.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 31  1  0  0  0  0
  7 26  1  0  0  0  0
  7 32  1  0  0  0  0
  8 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAYAEgBQAAAGgAAAAAADRSgmAMyDoAABACIAiDSCAACCAAgIAAAiAEGiIgdJzKEMRqiMCIlwBUOqAfK6PyOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(9<I>S</I>,13<I>S</I>,14<I>S</I>)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>9,13</SUP>.0<SUP>17,21</SUP>]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9S,13S,14S)-3,4,5-trimethoxy-10-oxidanylidene-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(9S,13S,14S)-10-keto-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJTXBUKLGQCZHC-GCKMJXCFSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
456.14203234

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24O9

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.14203234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  34  6
11  35  5
15  18  8
15  20  8
17  19  8
17  21  8
18  22  8
19  23  8
12  2  6
20  24  8
21  26  8
22  25  8
23  27  8
24  25  8
26  27  8

$$$$