71717
  -OEChem-04242407282D

 56 59  0     1  0  0  0  0  0999 V2000
   11.2461    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    1.1231    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    1.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313    2.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADxSgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUWKNLFTJBHTSD-QIKJAYGVSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
328.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  3
14  16  8
14  17  8
16  18  8
17  20  8
18  21  8
20  21  8
3  13  5
4  25  6
5  26  5
6  27  6

$$$$