156601167
  -OEChem-06252205502D

 78 82  0     1  0  0  0  0  0999 V2000
   10.4586   -0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.3829    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.0291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.5291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.2757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.0291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0789   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8321    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8070    3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    0.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057    0.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4244    0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9797    2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221    3.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    3.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    3.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    2.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 64  1  0  0  0  0
 25  2  1  6  0  0  0
  2 75  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  6  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 19 14  1  6  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 26  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  1  6  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156601167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YIEAAAAAAGCAAAAAHgAACAAADzzhgAYCAAMAAgCAAiBCAAAAAAAgAAAACAAIAAgAEAIAgQAEQAAEwACIAAOwwPAPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,10S,13R,16R)-17-[1-[(2R,5R)-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,10S,13R,16R)-17-[1-[(2R,5R)-1,5-dimethyl-2-piperidinyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,10<I>S</I>,13<I>R</I>,16<I>R</I>)-17-[1-[(2<I>R</I>,5<I>R</I>)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_NAME>
(3R,10S,13R,16R)-17-[1-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,10S,13R,16R)-17-[1-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,10S,13R,16R)-17-[1-[(2R,5R)-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47NO2/c1-17-6-9-24(29(5)16-17)18(2)26-25(31)15-23-21-8-7-19-14-20(30)10-12-27(19,3)22(21)11-13-28(23,26)4/h7,17-18,20-26,30-31H,6,8-16H2,1-5H3/t17-,18?,20-,21?,22?,23?,24-,25-,26?,27-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFHXSIDXKCKLAC-ALNGSFBASA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
429.360679742

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H](N(C1)C)C(C)C2[C@@H](CC3[C@]2(CCC4C3CC=C5[C@]4(CC[C@H](C5)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.360679742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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  6
12  21  6
19  14  6
14  23  3
25  2  6
29  31  6
4  16  6
5  10  3
6  15  3
7  14  3
8  13  3

$$$$
