3086461
  -OEChem-04252403382D

 51 57  0     1  0  0  0  0  0999 V2000
    4.9292   -0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    3.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -4.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1969    0.9880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9289    0.9880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0629    2.4880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0790   -0.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9289    1.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2869    0.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1969    1.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1809   -1.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2788   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -1.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -1.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -1.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -0.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -2.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    4.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    4.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    3.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    3.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    2.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    2.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    4.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 10  1  0  0  0  0
  9  2  1  6  0  0  0
  2 14  1  0  0  0  0
 11  3  1  1  0  0  0
  3 13  1  0  0  0  0
 15  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 18  1  0  0  0  0
  5 51  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  6  0  0  0
 13 29  1  6  0  0  0
 14 17  1  0  0  0  0
 14 30  1  1  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  1  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
864

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <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-(1-hydroxy-1-methyl-ethyl)-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-7-(2-hydroxypropan-2-yl)-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_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-7-(2-hydroxypropan-2-yl)-1-methyl-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-7-(2-hydroxypropan-2-yl)-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_SYSTEMATIC_NAME>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-1-methyl-8-oxidanyl-7-(2-oxidanylpropan-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-(1-hydroxy-1-methyl-ethyl)-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/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APBNDXHFQWSYOS-KSYZUNFVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
376.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3=C(C1CC4C5(C26C(O6)C7C(C5O)(O7)C(C)(C)O)O4)COC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8  1  6
10  28  5
12  20  6
13  29  6
14  30  5
16  32  5
9  2  6
11  3  5
15  4  6

$$$$