70542684
  -OEChem-05072402482D

 73 74  0     1  0  0  0  0  0999 V2000
    7.8571    3.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010    4.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    6.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   10.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    8.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2319    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3659    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4999    2.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1782    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4999    3.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5899    2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3820    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4840    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6631    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7152    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70542684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAAAgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;(8S,9R,10S,11S,13S,14S,16S,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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;(8S,9R,10S,11S,13S,14S,16S,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

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;(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>S</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

> <PUBCHEM_IUPAC_NAME>
acetic acid;(8S,9R,10S,11S,13S,14S,16S,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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;(8S,9R,10S,11S,13S,14S,16S,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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;(8S,9R,10S,11S,13S,14S,16S,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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5.2C2H4O2/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;2*1-2(3)4/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2*1H3,(H,3,4)/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAJBPSINCKRTCV-LWCNAHDDSA-N

> <PUBCHEM_EXACT_MASS>
512.24216092

> <PUBCHEM_MOLECULAR_FORMULA>
C26H37FO9

> <PUBCHEM_MOLECULAR_WEIGHT>
512.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
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.CC(=O)O.CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.24216092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  22  5
12  37  6
13  38  5
18  26  5
15  2  6
20  27  5
19  3  5

$$$$