239804
  -OEChem-05181316062D

 56 59  0     1  0  0  0  0  0999 V2000
    8.6500    1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0455    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEgAAIAQOKyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-bis(oxidanylidene)-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(8S,9S,10R,13S,14S,17S)-3,11-diketo-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16-,18-,20+,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHOPZZNLTLSBAF-LBYDKSIMSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
358.214409

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.214409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
5  27  6
6  18  5
7  28  5
8  29  6
9  20  5

$$$$