107985
  -OEChem-08092309012D

 50 56  0     1  0  0  0  0  0999 V2000
    5.1353    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -3.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2850   -0.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930    0.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    2.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3870   -0.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4849   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   -0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -1.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -0.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -0.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -2.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -1.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    4.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    4.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -2.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1  9  1  0  0  0  0
  8  2  1  6  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
 14  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  1  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  6  0  0  0
 12 28  1  6  0  0  0
 13 16  1  0  0  0  0
 13 29  1  1  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  1  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEiQAAQAAAAAwYIAABIkAAEjAAAAAGgAACAAAD1SggAICCAAABgCIAgDQCAAAAAAgAAAACAEAAEgBFBIAIAACUAAFgAALIQPI6PyPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]eicos-14(18)-en-17-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,11<I>S</I>,13<I>S</I>)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0<SUP>2,4</SUP>.0<SUP>2,9</SUP>.0<SUP>5,7</SUP>.0<SUP>9,11</SUP>.0<SUP>14,18</SUP>]icos-14(18)-en-17-one

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-1-methyl-8-oxidanyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]eicos-14(18)-en-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFBIRQPKNDILPW-CIVMWXNOSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
360.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
7  1  6
10  19  6
11  18  6
12  28  6
13  29  5
15  31  5
8  2  6
14  4  6
9  27  5

$$$$
