5281051
  -OEChem-04232409142D

 54 61  0     0  0  0  0  0  0999 V2000
    3.4890    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494   -1.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    3.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    0.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654   -3.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    3.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039   -0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8781   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -3.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    3.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859    1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -3.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -2.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -3.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -3.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173    3.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008    3.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   -3.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    3.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9438    0.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 26  2  0  0  0  0
  3 27  1  0  0  0  0
  3 49  1  0  0  0  0
  4 28  1  0  0  0  0
  4 50  1  0  0  0  0
  5 29  1  0  0  0  0
  5 51  1  0  0  0  0
  6 30  1  0  0  0  0
  6 52  1  0  0  0  0
  7 31  1  0  0  0  0
  7 53  1  0  0  0  0
  8 32  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 25  1  0  0  0  0
 19 29  2  0  0  0  0
 20 26  1  0  0  0  0
 20 30  2  0  0  0  0
 21 25  1  0  0  0  0
 21 31  2  0  0  0  0
 22 26  1  0  0  0  0
 22 32  2  0  0  0  0
 23 33  2  0  0  0  0
 23 37  1  0  0  0  0
 24 34  2  0  0  0  0
 24 38  1  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 38 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
981

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAACAAADASAmAAyBsAAAgCIAqBSAAACAAAkIAAAiAEGCMgIJzaCFRKAcUAl4BUImQfI7PTO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.1<SUP>2,10</SUP>.0<SUP>3,8</SUP>.0<SUP>4,25</SUP>.0<SUP>19,27</SUP>.0<SUP>21,26</SUP>.0<SUP>14,28</SUP>]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <PUBCHEM_IUPAC_NAME>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,24-dimethyl-7,11,13,16,18,22-hexakis(oxidanyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTXNYTINYBABQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
504.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C30H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
504.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.08451746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  12  8
10  14  8
11  15  8
11  19  8
12  16  8
12  20  8
13  17  8
13  21  8
14  18  8
14  22  8
15  16  8
15  23  8
16  24  8
17  18  8
17  27  8
18  28  8
19  25  8
19  29  8
20  26  8
20  30  8
21  25  8
21  31  8
22  26  8
22  32  8
23  33  8
24  34  8
27  35  8
28  36  8
29  33  8
30  34  8
31  35  8
32  36  8
9  10  8
9  11  8
9  13  8

$$$$