20243
  -OEChem-04172422382D

 59 62  0     1  0  0  0  0  0999 V2000
    9.9934    2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372    1.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2372    0.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3711   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5051    0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5951   -0.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1834    1.6596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3711    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7120   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   -0.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    1.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -0.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    0.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052   -1.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372    2.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -2.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    0.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    2.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    3.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5594    1.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -2.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -3.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907   -2.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 53  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  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 22  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
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  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 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  6  0  0  0
 22 52  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
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAAD0SBgAACAAAAAgCYBqBSAAAAAAAgAAAACAEAAAgAgBIAAAAAQAAEgAAIAAuIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<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-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,8R,9S,10R,13S,14S,17S)-4,4,10,13,17-pentamethyl-17-oxidanyl-3-oxidanylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-3-keto-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,14-17,26H,6,8-12H2,1-5H3/t14-,15+,16-,17-,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTBRTGPZZALPNS-MXHVRSFHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
355.251129295

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CCC3C4CCC(C4(CCC3C2(CC(C1=O)C#N)C)C)(C)O)C

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

> <PUBCHEM_CACTVS_TPSA>
61.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.251129295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
22  26  6
4  16  5
5  27  6
6  28  5
7  29  6
8  20  5

$$$$