6607
  -OEChem-04202412212D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330    2.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716    3.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058    3.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  6  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  6  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  6  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  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
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  3  0  0  0  0
 24 25  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDIEqBSAAgAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8R,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-oxidanyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVHOURKCKUYIGK-RGUJTQARSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
340.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.240230259

> <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>
10  1  5
14  21  6
3  26  6
4  16  5
5  27  5
6  28  6
7  18  5

$$$$