5839
  -OEChem-04242409472D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3931   -0.7208    0.0000 C   0  0  1  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    0.2792    0.0000 C   0  0  2  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
    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  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
    8.3393   -1.0256    0.0000 C   0  0  0  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
    8.9229   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2693    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
    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
    8.6500    1.5344    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
    3.8076   -2.8190    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
    7.4830   -1.5661    0.0000 H   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
    6.3972   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8992    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
    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
    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
    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
    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
    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
    7.9300    1.5892    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
    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
    3.8100   -3.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3992    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
 11  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqhSgAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOLzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13R,14S,17S)-10-methyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13R,14S,17S)-17-glycoloyl-11-hydroxy-3-keto-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
360.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.19367399

> <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>
11  1  5
10  21  5
13  22  5
6  27  6
7  28  5
8  20  5
9  29  6

$$$$