71680
  -OEChem-04192404122D

 57 60  0     1  0  0  0  0  0999 V2000
    5.3307    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.2277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -2.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.5839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
 23  2  1  6  0  0  0
  2 56  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  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 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  6  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  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
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIyvCvgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XWYBFXIUISNTQG-LBNMLWDKSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
348.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC[C@H](C[C@@H]1CCC3[C@@H]2C(=O)CC4([C@H]3CCC4C(=O)CO)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  29  6
12  24  3
23  2  6
5  11  3
6  27  6
7  28  6
8  20  3
9  21  3

$$$$