70611858
  -OEChem-05062423422D

 56 59  0     1  0  0  0  0  0999 V2000
    5.0182    0.8578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
  2 48  1  0  0  0  0
 15  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 56  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-2,10,13-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

> <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>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-8,11,12,14,15,16-hexahydro-7<I>H</I>-cyclopenta[a]phenanthrene-3,6-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-2,10,13-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-2,10,13-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27FO6/c1-11-8-20(3)14(7-15(11)25)16(26)6-13-12-4-5-21(29,18(28)10-24)19(12,2)9-17(27)22(13,20)23/h7-8,12-13,17,24,27,29H,4-6,9-10H2,1-3H3/t12-,13-,17-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLYCLLCXSFQHLC-BXBUTITJSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
406.17916674

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27FO6

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2(C(=CC1=O)C(=O)CC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@]2(C(=CC1=O)C(=O)C[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F)C

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.17916674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  1  6
10  31  5
17  23  5
12  2  6
15  3  5
8  19  5
9  30  6

$$$$