17150
  -OEChem-05062403192D

 53 56  0     1  0  0  0  0  0999 V2000
   10.0050    1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3827   -0.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1949    1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3827    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6067   -0.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7785    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323   -0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    2.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    2.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -2.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 50  1  0  0  0  0
 12  2  1  6  0  0  0
  2 51  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 13 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  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
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqhSgAAAAAAgAAAACAEAAEgAEBIIAQAAQAAEgAAIAYPAwPAPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthrene-2-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11R,13S,14S,17S)-10,13,17-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-3-keto-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMVODTGMYSRMNP-GNIMZFFESA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
344.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C=O)O)C)O

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
9  1  5
13  20  5
12  2  6
5  16  5
6  26  6
7  27  5
8  28  6

$$$$