
 Prasterone sulfate

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.7358   -1.5043    2.3468 C   0  0  0  0  0
    3.4025   -0.8600    1.1165 C   0  0  0  0  0
    3.4612   -1.8247   -0.0631 C   0  0  0  0  0
    2.0477   -2.1169   -0.5974 C   0  0  0  0  0
    1.1874   -0.8514   -0.8862 C   0  0  0  0  0
    1.2930    0.2367    0.2261 C   0  0  0  0  0
    2.7580    0.4431    0.6086 C   0  0  0  0  0
    3.1120    1.4771    1.6724 C   0  0  0  0  0
    4.5911    1.1817    1.9594 C   0  0  0  0  0
    4.7242   -0.2865    1.5930 C   0  0  0  0  0
    5.7604   -0.9275    1.7077 O   0  0  0  0  0
    0.6539    1.5411   -0.2700 C   0  0  0  0  0
   -0.6959    1.3191   -0.8764 C   0  0  0  0  0
   -1.1644    0.1216   -1.2733 C   0  0  0  0  0
   -0.3280   -1.1629   -1.2210 C   0  0  0  0  0
   -0.4077   -1.8187   -2.6266 C   0  0  0  0  0
   -1.8382   -2.0575   -3.1095 C   0  0  0  0  0
   -2.6960   -0.7872   -3.1107 C   0  0  0  0  0
   -2.5793   -0.0059   -1.7953 C   0  0  0  0  0
   -4.0414   -1.2221   -3.3135 O   0  0  0  0  0
   -5.1601   -0.1545   -3.7993 S   0  0  0  0  0
   -5.4315    0.7705   -2.7253 O   0  0  0  0  0
   -4.8046    0.2844   -5.1295 O   0  0  0  0  0
   -6.4536   -1.0953   -3.9794 O   0  0  0  0  0
   -0.9447   -2.1097   -0.1619 C   0  0  0  0  0
    1.6965   -1.7917    2.1673 H   0  0  0  0  0
    2.7442   -0.8425    3.2198 H   0  0  0  0  0
    3.2783   -2.4109    2.6407 H   0  0  0  0  0
    4.0774   -1.4069   -0.8696 H   0  0  0  0  0
    3.9461   -2.7642    0.2295 H   0  0  0  0  0
    2.1420   -2.7121   -1.5130 H   0  0  0  0  0
    1.5499   -2.7614    0.1324 H   0  0  0  0  0
    1.6339   -0.4021   -1.7884 H   0  0  0  0  0
    0.7350   -0.0886    1.1121 H   0  0  0  0  0
    3.2858    0.7632   -0.3065 H   0  0  0  0  0
    2.9768    2.5049    1.3214 H   0  0  0  0  0
    2.5041    1.3512    2.5750 H   0  0  0  0  0
    5.2447    1.7694    1.3089 H   0  0  0  0  0
    4.8359    1.3469    3.0109 H   0  0  0  0  0
    0.5492    2.2347    0.5726 H   0  0  0  0  0
    1.2931    2.0332   -1.0134 H   0  0  0  0  0
   -1.3247    2.2043   -0.9589 H   0  0  0  0  0
    0.1209   -2.7792   -2.6303 H   0  0  0  0  0
    0.1024   -1.1822   -3.3629 H   0  0  0  0  0
   -2.3166   -2.8340   -2.4994 H   0  0  0  0  0
   -1.8154   -2.4731   -4.1254 H   0  0  0  0  0
   -2.3793   -0.1537   -3.9493 H   0  0  0  0  0
   -3.2057   -0.4782   -1.0284 H   0  0  0  0  0
   -3.0157    0.9896   -1.9420 H   0  0  0  0  0
   -6.3198   -1.6444   -4.7767 H   0  0  0  0  0
   -0.5289   -3.1200   -0.2363 H   0  0  0  0  0
   -2.0276   -2.2241   -0.2734 H   0  0  0  0  0
   -0.7723   -1.7457    0.8560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
Prasterone sulfate

>  <PubChem CID>
12594

>  <Formula>
C19H28O5S

>  <Molecular Weight>
368.488000

>  <IUPAC Name>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

>  <InChI Std. ID>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

>  <InChI Key>
CZWCKYRVOZZJNM-USOAJAOKSA-N

