49873810
  -OEChem-04262423142D

 67 75  0     1  0  0  0  0  0999 V2000
    5.0819    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057    1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    3.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -2.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    3.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -2.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.0388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    0.4727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9117   -0.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5832    0.4727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7761   -0.9986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5587    1.4476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9815   -1.1400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7545   -1.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9992    0.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2302   -0.2753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9200   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    1.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6551    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2753   -2.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9851   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2596   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691   -2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -1.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -2.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351   -0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308    0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5336   -2.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206   -1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6726   -4.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 13  1  0  0  0  0
 13  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
 10  4  1  6  0  0  0
  4 55  1  0  0  0  0
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  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
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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 44  1  6  0  0  0
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 23 47  1  6  0  0  0
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 26 32  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
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 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
 35 64  1  0  0  0  0
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 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49873810

> <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>
(1S,4R,7S,9R,10S,11S,12R,17S,18R,19S,27S,28R)-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>
(1S,4R,7S,9R,10S,11S,12R,17S,18R,19S,27S,28R)-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>
(1<I>S</I>,4<I>R</I>,7<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,12<I>R</I>,17<I>S</I>,18<I>R</I>,19<I>S</I>,27<I>S</I>,28<I>R</I>)-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>
(1S,4R,7S,9R,10S,11S,12R,17S,18R,19S,27S,28R)-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>
(1S,4R,7S,9R,10S,11S,12R,17S,18R,19S,27S,28R)-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>
(1S,4R,7S,9R,10S,11S,12R,17S,18R,19S,27S,28R)-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/t13-,14-,15+,17-,18-,20-,22-,23-,24+,25?,26+,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIKPZCKXLAUCEB-CFMNFTLTSA-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>
C[C@@]12C[C@H]3[C@@]4([C@]56[C@@H]1[C@@]7([C@@H](CC5(C(=O)O4)O)[C@@H]8[C@@H]([C@@]7(O6)OC[C@@H]2C(=O)O3)CC=C9[C@]8(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>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  5
11  38  6
14  39  5
15  28  6
17  40  5
18  29  5
19  41  6
13  2  6
21  44  6
23  47  6
24  33  6
10  4  6
16  6  3

$$$$