5878
 OpenBabel05082101102D

 52 55  0  0  1  0  0  0  0  0999 V2000
    9.1493    1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    2.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9  1  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  6  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5878

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
503

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAA0YIAAAAAAAGDQAAAAGgAACAAAD0SggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAGIzPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h][2]benzopyran-7-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>a</I><I>S</I>,3<I>b</I><I>R</I>,5<I>a</I><I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>S</I>,11<I>a</I><I>S</I>)-1-hydroxy-1,9<I>a</I>,11<I>a</I>-trimethyl-2,3,3<I>a</I>,3<I>b</I>,4,5,5<I>a</I>,6,9,9<I>b</I>,10,11-dodecahydroindeno[4,5-h]isochromen-7-one

>  <PUBCHEM_IUPAC_NAME>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1,9a,11a-trimethyl-1-oxidanyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroinden[4,5-h]isochromen-7-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QSLJIVKCVHQPLV-PEMPUTJUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
306.219495

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
306.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4C3(COC(=O)C4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.219495

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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  5
13  32  6
4  23  6
5  17  5
6  24  5
7  25  6
8  19  5

$$$$
