91518
  -OEChem-05142403362D

 52 55  0     1  0  0  0  0  0999 V2000
    2.2635   -0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    2.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -2.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    3.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -2.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    0.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9706    0.1252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5905   -0.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1107    1.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473    1.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0046    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4196   -0.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1106   -0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    1.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    2.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -1.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -0.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -2.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -2.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    3.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -2.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -2.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    4.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369    3.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -3.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152   -4.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -3.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  3 22  1  0  0  0  0
 14  4  1  6  0  0  0
  4 43  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  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
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 14  1  0  0  0  0
 11 27  1  6  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  1  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAYAAAAAkQAAABIAAAACAAAAAGgAACAAADlSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgBFAIAIQACUAAFgAALIAPA4PwPgAAAAAAAAAAAAAAAAAAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-2-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,7<I>R</I>,9<I>R</I>,10<I>R</I>,11<I>S</I>,12<I>R</I>)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.0<SUP>2,7</SUP>]dodec-5-ene-12,2&apos;-oxirane]-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-1,5-dimethyl-10-oxidanyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUGQEEXBDZWUJY-ZLJUKNTDSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
366.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
9  1  6
10  18  5
11  27  6
15  32  5
12  3  5
14  4  6
8  16  5

$$$$