60160180
  -OEChem-05052413512D

 62 69  0     1  0  0  0  0  0999 V2000
    4.4956   -1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    4.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    0.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6000   -0.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1000    1.2859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0521   -1.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2910    0.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0421   -1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6000   -0.2530    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4735   -0.1180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2340    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8841    4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -4.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520    4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    0.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -1.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -1.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -0.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    2.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -3.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    5.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -4.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    5.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599    4.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901    5.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    5.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -5.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -6.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -5.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 18  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  7 51  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 33  1  0  0  0  0
  9 55  1  0  0  0  0
 10 34  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  1  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  1  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  1  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  6  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 49  1  0  0  0  0
 32 36  2  0  0  0  0
 32 50  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 35 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 53  1  0  0  0  0
 38 54  1  0  0  0  0
 39 57  1  0  0  0  0
 39 58  1  0  0  0  0
 39 59  1  0  0  0  0
 40 60  1  0  0  0  0
 40 61  1  0  0  0  0
 40 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGCAAAYAACBQAAAGgAACAAADxSgmAIyBoAAAgCIAqBSAAACAAAkIAAAiAEGCMgINzaCFRKAcQAl4BEImYfL7vTvwAADAAAYAACAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.0<SUP>2,11</SUP>.0<SUP>2,15</SUP>.0<SUP>4,9</SUP>.0<SUP>13,17</SUP>.0<SUP>17,26</SUP>.0<SUP>19,24</SUP>]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

> <PUBCHEM_IUPAC_NAME>
(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,13R,15R,16R,17S)-6,21-dimethyl-8,10,14,23,25,28-hexakis(oxidanyl)octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23?,24?,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFDPVUTXKUGISP-MXPSAXPWSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
542.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C30H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
542.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C([C@H]5[C@]3(C2=O)[C@@H]6C([C@H]5[C@@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
17  1  3
11  41  5
12  42  5
13  23  5
14  24  5
15  43  5
16  44  6
18  2  3
27  29  8
27  31  8
28  30  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  38  8
35  37  8
36  38  8

$$$$