20055548
  -OEChem-05042418192D

 62 65  0     1  0  0  0  0  0999 V2000
   11.7455    1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    0.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.9569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1392   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2985    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472    2.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    1.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    1.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7585    2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7141    3.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8384    2.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 50  1  0  0  0  0
 22  2  1  1  0  0  0
  2 24  1  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  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  6  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  1  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 23  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 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>
20055548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgABAIAIQACUAAEgAAIIAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] propanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ODOMHABFTBNARE-JSDYAUHVSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
360.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(CC)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(CC)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.26644501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8  1  5
13  38  5
22  2  5
4  15  5
5  27  6
6  28  5
7  29  6

$$$$