92128
  -OEChem-05050814402D

 74 77  0     1  0  0  0  0  0999 V2000
    2.0000   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7587   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -2.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -1.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296   -0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -3.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
9.1

> <PUBCHEM_EXACT_MASS>
386.354866

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.65354

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
12156976

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC03860283

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=11018">Acros Organics 11018</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of L08726">Alfa-Aesar L08726</A>
<a target=_blank href="mailto:info@timtec.net?SUBJECT=price and availability of ST2007720">TimTec ST2007720</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
566-88-1
ZINC03860283

> <PUBCHEM_GENERIC_REGISTRY_NAME>
566-88-1

> <PUBCHEM_XREF_EXT_ID>
ZINC03860283

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=3860283

> <PUBCHEM_CID_ASSOCIATIONS>
92128  1

> <PUBCHEM_BONDANNOTATIONS>
11  39  6
17  23  6
2  16  5
3  29  6
4  30  5
5  31  6
6  18  5
7  32  6

$$$$