156631358
  -OEChem-04292400172D

 40 43  0     1  0  0  0  0  0999 V2000
    2.6233    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.1491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4899    0.6491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4899    1.6491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2219    0.6491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3398   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3559    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.1423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2379   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1399   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340    2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -0.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    3.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    2.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -2.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  6  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  1  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  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
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156631358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAASAAAAAwYAAABIAAAEjAAAAAGgAAAAAADVSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGK7PzOgAAAAAAAAADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,5<I>S</I>,8<I>R</I>,12<I>R</I>,14<I>R</I>)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.0<SUP>1,5</SUP>.0<SUP>12,14</SUP>]tetradecan-3-one

> <PUBCHEM_IUPAC_NAME>
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11+,13-,14-,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWGPQZZLIAQJCE-BRQFDVKVSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C(=O)OC23C1CCC4(C3O4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2[C@H](C(=O)OC23C1CC[C@@]4([C@H]3O4)C)C

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  6
13  18  5
4  7  3
5  19  5
6  15  5
7  10  3
8  21  6

$$$$
