5865
 OpenBabel05082101102D

 52 55  0  0  1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10  1  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5865

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
764

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYOKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XOFYZVNMUHMLCC-ZPOLXVRWSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
358.178024

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H26O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.178024

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  1  6
14  21  5
6  17  5
7  27  6
8  28  5
9  29  6

$$$$
