91670
  -OEChem-04232410382D

 70 73  0     1  0  0  0  0  0999 V2000
    5.0182   -0.6652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -4.5005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4960    4.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -3.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077    3.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    3.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    4.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037    4.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    3.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027    4.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3681    5.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 20  2  1  6  0  0  0
 16  3  1  1  0  0  0
  3 57  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  6  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
943

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
pentanoic acid [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(6<I>S</I>,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>S</I>)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
valeric acid [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-3-keto-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHJIUUAMYGBVSD-YTFFSALGSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
478.25308057

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36F2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
478.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.25308057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  1  6
10  36  5
12  22  5
15  23  6
17  24  5
20  2  6
16  3  5
8  19  5
9  35  6

$$$$