91472
  -OEChem-05142411222D

 81 85  0     1  0  0  0  0  0999 V2000
   11.1246    2.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -0.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7847   -0.3139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5167   -0.3139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5167    0.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8746   -0.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8666   -1.8624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4106    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7847    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    0.7069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4106   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    1.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9916   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    0.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -1.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1401    1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    1.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -2.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -1.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -2.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -2.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258   -0.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276   -0.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    2.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    2.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    1.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -2.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -2.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807   -0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259   -0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924    0.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    3.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    3.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125    0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    1.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  6  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  6  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 34  1  1  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  6  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  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 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  6  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,6<I>a</I><I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,12<I>a</I><I>R</I>,14<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-4,4<I>a</I>,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>a</I>-octamethyl-2,4,5,6,6<I>a</I>,7,8,9,10,12,12<I>a</I>,13,14,14<I>b</I>-tetradecahydro-1<I>H</I>-picen-3-one

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFMXGFHWLZPCFL-SVRPQWSVSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
426.386166214

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
12  26  6
2  17  6
23  31  6
3  18  5
4  32  5
5  20  6
6  33  6
7  25  6
8  34  5

$$$$