21594897
  -OEChem-05302104302D

 66 73  0     1  0  0  0  0  0999 V2000
   10.9639    2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061   -0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -5.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    3.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    2.4639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2734    1.4980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7956    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5451    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6922   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4712   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -4.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134    3.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    3.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3899    3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    4.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058   -0.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776    1.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -1.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7563   -1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055   -1.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -2.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -4.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -4.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    2.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    5.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    4.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    3.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  1  0  0  0  0
  5 56  1  0  0  0  0
  6 30  1  0  0  0  0
  6 34  1  0  0  0  0
  7 32  2  0  0  0  0
  8 38  1  0  0  0  0
  8 64  1  0  0  0  0
  9 40  1  0  0  0  0
  9 65  1  0  0  0  0
 10 44  1  0  0  0  0
 10 66  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 39  2  0  0  0  0
 36 58  1  0  0  0  0
 37 38  2  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 39 60  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 61  1  0  0  0  0
 42 44  2  0  0  0  0
 42 62  1  0  0  0  0
 43 44  1  0  0  0  0
 43 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21594897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PAAAAAAAAAAAAAAAAAAAASJAAAA0YMGDAAASAEiR/gAAGgAACAAADUSAmAAyDsAABkCIAqDSCAICCAAkIAAIiAFGCMgMJzaONR6Ce2Cl4BUIuYfL7vzu4AABCAAIAADCAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[16-hydroxy-6-(6-hydroxybenzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxybenzoic acid [16-hydroxy-6-(6-hydroxy-2-benzofuranyl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]eicosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>14,19</SUP>]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[12-methyl-16-oxidanyl-6-(6-oxidanyl-1-benzofuran-2-yl)-11-oxidanylidene-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxybenzoic acid [16-hydroxy-6-(6-hydroxybenzofuran-2-yl)-11-keto-12-methyl-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]eicosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCGIUWUATGREEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
590.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C34H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
590.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
590.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  18  3
12  13  3
14  15  8
15  20  8
17  19  8
17  22  8
19  23  8
2  14  8
2  21  8
20  21  8
20  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  28  8
26  27  8
28  29  8
30  31  8
31  33  8
33  34  8
33  36  8
34  37  8
35  40  8
35  41  8
36  39  8
37  38  8
38  39  8
40  42  8
41  43  8
42  44  8
43  44  8
6  30  8
6  34  8

$$$$
