73581
  -OEChem-05102406062D

 41 44  0     1  0  0  0  0  0999 V2000
    3.7568   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    0.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2515    0.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8695    0.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5605    1.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5605    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -1.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0487   -0.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3995    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    1.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    2.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    2.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772    0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
 11  4  1  6  0  0  0
  4 31  1  0  0  0  0
 15  5  1  1  0  0  0
  5 41  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  6  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAaJEiAAAAAAAAAASJAAAAAAAGgAACAAADlSwgAMCCAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHL7vzPgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>R</I>,7<I>R</I>,8<I>S</I>,9<I>R</I>,11<I>S</I>)-9-<I>tert</I>-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0<SUP>1,11</SUP>.0<SUP>4,8</SUP>]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_NAME>
(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-bis(oxidanyl)-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MOLPUWBMSBJXER-YDGSQGCISA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
326.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  17  5
12  24  6
14  27  6
11  4  6
15  5  5
9  15  5

$$$$