257630
  -OEChem-05102418552D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9821    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
257630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,8R,9S,10S,13S,14S,17S)-17-glycoloyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USPYDUPOCUYHQL-VEVMSBRDSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
332.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)CO)C

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  30  5
12  22  5
4  25  5
5  26  6
6  27  6
7  18  5
8  19  5

$$$$