146159333
  -OEChem-04292400412D

 58 61  0     1  0  0  0  0  0999 V2000
    3.2055   -2.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -3.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.1319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0274   -1.7253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9696   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.0945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8887    0.3394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0889   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -0.2340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9662   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427   -3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    1.3143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6906    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0211   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -1.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -2.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -3.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -3.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    2.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    2.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    1.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    2.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -3.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -4.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -4.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    3.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727    0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 24  1  0  0  0  0
 11  2  1  1  0  0  0
  2 45  1  0  0  0  0
 18  3  1  6  0  0  0
  3 49  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 26  1  0  0  0  0
  6 58  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146159333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGAAAAQAAAAAwAAAABggAAACAAAAAGgAACAAAD0SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQACUAAFwAAIEYPK7PyPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,6R,13S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,6R,13S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,6<I>R</I>,13<I>S</I>)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0<SUP>2,6</SUP>.0<SUP>11,13</SUP>]pentadeca-3,8-dienyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,6R,13S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,6R,13S)-8-(hydroxymethyl)-4,12,12,15-tetramethyl-1,6-bis(oxidanyl)-5-oxidanylidene-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,6R,13S)-1,6-dihydroxy-5-keto-4,12,12,15-tetramethyl-8-methylol-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12?,15?,16?,17?,20-,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJKFRKNLSCGHY-IBEWQMDZSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@@]2(C(C2(C)C)C3[C@]1(C4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  17  3
13  19  3
16  22  3
11  2  5
18  3  6
7  9  3

$$$$
