24779611
  -OEChem-05082410242D

 55 58  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  6  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24779611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16?,17+,18?,19?,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMRPGKVKISIQBV-AIMFMEDSSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
316.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  21  5
3  12  3
4  13  3
5  8  3
6  17  5
7  18  5
9  29  6

$$$$