9909368
  -OEChem-11242522312D

 53 58  0     1  0  0  0  0  0999 V2000
    6.3423    1.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -1.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893   -0.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -0.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8371   -0.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5418    0.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5418   -1.1019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1429   -1.1019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5522    0.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0470   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3423   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -0.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6377   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6512    0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4382   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -1.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -1.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -1.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    1.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635   -1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    1.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346   -1.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -2.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3746   -2.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134   -0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    2.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -2.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
 15  5  1  1  0  0  0
  5 40  1  0  0  0  0
 20  6  1  6  0  0  0
  6 53  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  6  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  6  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  1  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  1  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  1  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  1  0  0  0
 23 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9909368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAaNEiRAAAAAAAAASJAAAAAAAGgAACAAAD1SwgAMCCAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHK7vzPgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>,6<I>R</I>,7<I>S</I>,8<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,16<I>S</I>,17<I>R</I>)-8-<I>tert</I>-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0<SUP>1,11</SUP>.0<SUP>3,7</SUP>.0<SUP>7,11</SUP>.0<SUP>13,17</SUP>]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_NAME>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-16-methyl-6,17-bis(oxidanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPUXKXIZEIDQKW-VKMVSBOZSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
408.14203234

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O9

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_SMILES>
C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.14203234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
12  1  5
10  16  6
11  20  6
13  30  6
14  31  5
17  34  5
19  37  5
23  29  5
15  5  5
20  6  6

$$$$
