6291
  -OEChem-09261414492D

 49 52  0     1  0  0  0  0  0999 V2000
    8.8960    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2034    0.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8235    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 42  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD0SAmAIyBoAABgDAGiBCAAgCCAAgIAAIiAAGCIgMJiKEMRqAcCAkwBEIqAeAwPAPoAABAAAQAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMSSROKUHAOUJS-MJCUULBUSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
310.19328

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.42994

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.19328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
6  1  5
14  16  8
14  18  8
16  19  8
18  20  8
19  21  8
20  21  8
3  13  5
4  24  6
5  25  5
7  26  6

$$$$
