5104674
  -OEChem-04232421522D

 67 75  0     1  0  0  0  0  0999 V2000
    5.0083    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -2.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    3.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -2.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    0.0388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7076    0.4727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8380   -0.1008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5096    0.4727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7024   -0.9986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4851    1.4476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9079   -1.1400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6809   -1.1424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9256    0.2682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1566   -0.2753    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8464   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.2439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5814    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    2.2294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2017   -2.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9114   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7272   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794   -3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -0.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4038    0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -2.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    2.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615   -0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    2.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3470   -1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -2.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -2.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800   -3.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020   -4.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990   -4.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 55  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 59  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  2  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 39  1  0  0  0  0
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 16 20  1  0  0  0  0
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 18 29  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 23 47  1  0  0  0  0
 24 31  1  0  0  0  0
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 24 34  1  0  0  0  0
 26 32  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5104674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAaJEAAA0YIECBIASAEiQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgRABYAAQAiQAAFoAAPAYPK7PzPgAAAAAAAAADCAAYQADCAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_CAS_NAME>
15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.1<SUP>1,11</SUP>.0<SUP>4,9</SUP>.0<SUP>7,12</SUP>.0<SUP>10,28</SUP>.0<SUP>11,15</SUP>.0<SUP>18,27</SUP>.0<SUP>19,24</SUP>]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_NAME>
15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9,12,19-trimethyl-15,28-bis(oxidanyl)-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QIKPZCKXLAUCEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
510.18898253

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30O9

> <PUBCHEM_MOLECULAR_WEIGHT>
510.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.18898253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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>
12  11  3
11  15  3
13  19  3
14  20  3
15  28  3
17  19  3
18  29  3
19  26  3
21  22  3
23  27  3
24  33  3
10  4  3
16  6  3

$$$$