13789
  -OEChem-05082413202D

 53 57  0     1  0  0  0  0  0999 V2000
    4.5695   -2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -3.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    4.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9180   -1.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5748   -2.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9180   -0.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7841    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6501   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    1.1687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3652   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -3.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -0.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -2.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    1.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    1.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -4.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -4.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    2.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    3.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    3.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAaIAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAAAAAAgAAAICAEAAEgIABIAAQACAAAEgAAIgQOKyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1<I>H</I>-cyclopenta[a]phenanthrene-17,5&apos;-oxolane]-2&apos;,3-dione

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJVLDDZCTMKXJK-WNHSNXHDSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
340.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
6  1  5
13  20  5
4  15  5
5  26  6
7  27  5
8  28  6

$$$$