68827
  -OEChem-06302402102D

 42 45  0     1  0  0  0  0  0999 V2000
    4.3177    0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7655    0.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7603   -1.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5674    0.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9042   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1664    1.8919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1664    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -2.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -2.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    2.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    3.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    3.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  6  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  1  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  1  0  0  0
  9 13  1  0  0  0  0
  9 17  1  1  0  0  0
  9 23  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  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 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 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 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAABIkAAACQAAAAGgAABAAADUSwgAMCCAAABAAIAACQCAAAAAAAAAAAAAEAAAARABIAAAAiAAAEAAAGAAHK7PyOgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,12<I>S</I>,13<I>R</I>)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0<SUP>4,13</SUP>.0<SUP>8,13</SUP>]hexadecan-10-one

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLUAFEHZUWYNDE-NNWCWBAJSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
282.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
282.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6  1  5
10  24  6
14  19  6
15  20  5
7  21  5
8  22  5
9  17  5

$$$$
