40024
  -OEChem-05052405582D

 41 44  0     1  0  0  0  0  0999 V2000
    2.2837   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    3.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -1.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -0.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9908   -0.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6108   -1.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1310    0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3676    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.1388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4398   -0.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6486   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -2.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0230   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    2.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -1.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -2.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -2.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -0.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    3.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338   -1.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -2.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
 13  3  1  6  0  0  0
  3 36  1  0  0  0  0
 16  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  1  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 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 10 22  1  6  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAEgAAAYAAAAAkQAAABIAAAACAAAAAGgAACAAADlSggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgBFBIAIQACUAAFwAALIYPK7PzPgAAAAAAAAAAAAAAAAAAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>S</I>,7<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>S</I>)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.0<SUP>2,7</SUP>]dodec-5-ene-12,2&apos;-oxirane]-4-one

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3S,7R,9R,10R,12S)-2-(hydroxymethyl)-1,5-dimethyl-3,10-bis(oxidanyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LINOMUASTDIRTM-QGRHZQQGSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
296.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
296.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

> <PUBCHEM_CACTVS_TPSA>
99.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  5
10  22  6
14  28  5
13  3  6
16  4  5
7  15  5
9  17  5

$$$$