70664373
  -OEChem-05132405052D

 58 60  0     1  0  0  0  0  0999 V2000
    3.0182    3.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    6.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3931    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5271    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610    2.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3393    4.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3393    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    3.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610    3.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5431    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    3.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    3.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    3.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    3.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    5.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    6.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    5.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    6.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    8.8464    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 50  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  CHG  1  58   1
M  END
> <PUBCHEM_COMPOUND_CID>
70664373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/p+1/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UREBDLICKHMUKA-CXSFZGCWSA-O

> <PUBCHEM_EXACT_MASS>
393.20772722

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30FO5+

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.20772722

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
14  22  6
16  23  5
11  2  6
15  3  5
7  18  5
8  29  6
9  30  5

$$$$