224004
  -OEChem-05052400342D

 62 65  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
    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
    5.6610   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2400    0.0000 C   0  0  2  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
    4.7430   -2.3085    0.0000 C   0  0  1  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
    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
    8.3393    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
    5.6451   -2.8293    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
    8.9229   -0.2600    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
    3.8076   -2.8582    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  2  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
    2.0161   -0.7208    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
    6.3972   -0.3350    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
    7.4830   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1323    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
    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
    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
    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
    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
    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
    3.4103   -3.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.3311    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
    2.8847   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.2541    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
 13  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  6  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 15  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 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
224004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_NAME>
[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(2R,5S,8R,9S,10S,13S,14S,17S)-3-keto-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOTIQUSPUUHHEH-UXOVVSIBSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
360.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.26644501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
21  23  6
4  27  6
5  28  5
6  29  6
7  18  5
8  20  5
9  30  6

$$$$