
 estradiol cypionate

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.7039   -1.6926   -1.9138 C   0  0  0  0  0
    3.2636   -0.3904   -1.3093 C   0  0  0  0  0
    2.9431    0.7688   -2.2862 C   0  0  0  0  0
    4.0889    1.7463   -2.5279 C   0  0  0  0  0
    5.3599    1.0429   -3.0404 C   0  0  0  0  0
    5.6571   -0.2874   -2.2778 C   0  0  0  0  0
    4.7810   -0.5299   -1.0311 C   0  0  0  0  0
    5.0783    0.3869    0.1720 C   0  0  0  0  0
    3.7296    0.8076    0.7545 C   0  0  0  0  0
    2.6934   -0.1088    0.1077 C   0  0  0  0  0
    2.6335   -1.3098    0.9022 O   0  0  0  0  0
    1.4074   -1.9019    0.9951 C   0  0  0  0  0
    0.3754   -1.4712    0.4998 O   0  0  0  0  0
    1.5197   -3.1736    1.8007 C   0  0  0  0  0
    0.2649   -4.0363    1.6506 C   0  0  0  0  0
    0.3460   -5.3492    2.4316 C   0  0  0  0  0
    0.4688   -5.1631    3.9446 C   0  0  0  0  0
   -0.0556   -6.4757    4.5006 C   0  0  0  0  0
   -1.2657   -6.7631    3.6274 C   0  0  0  0  0
   -0.9074   -6.2203    2.2446 C   0  0  0  0  0
    7.1442   -0.5254   -1.9612 C   0  0  0  0  0
    8.0359   -0.0816   -3.1111 C   0  0  0  0  0
    7.8557    1.3967   -3.3251 C   0  0  0  0  0
    6.5660    1.9610   -3.2325 C   0  0  0  0  0
    6.4311    3.3439   -3.4418 C   0  0  0  0  0
    7.5407    4.1407   -3.7320 C   0  0  0  0  0
    8.7957    3.5627   -3.8363 C   0  0  0  0  0
    8.9646    2.1983   -3.6378 C   0  0  0  0  0
    9.8467    4.3730   -4.1468 O   0  0  0  0  0
    2.9411   -2.5693   -1.3009 H   0  0  0  0  0
    3.1247   -1.8823   -2.9079 H   0  0  0  0  0
    1.6148   -1.6378   -2.0209 H   0  0  0  0  0
    2.0616    1.3258   -1.9465 H   0  0  0  0  0
    2.6602    0.3614   -3.2662 H   0  0  0  0  0
    4.2982    2.3281   -1.6246 H   0  0  0  0  0
    3.7423    2.4732   -3.2741 H   0  0  0  0  0
    5.1178    0.7342   -4.0705 H   0  0  0  0  0
    5.3849   -1.0856   -2.9858 H   0  0  0  0  0
    4.9786   -1.5576   -0.6886 H   0  0  0  0  0
    5.6710    1.2687   -0.0895 H   0  0  0  0  0
    5.6554   -0.1667    0.9221 H   0  0  0  0  0
    3.5262    1.8522    0.4925 H   0  0  0  0  0
    3.7339    0.7337    1.8474 H   0  0  0  0  0
    1.7201    0.3943    0.0863 H   0  0  0  0  0
    1.6788   -2.8940    2.8473 H   0  0  0  0  0
    2.3897   -3.7366    1.4432 H   0  0  0  0  0
    0.1071   -4.2601    0.5876 H   0  0  0  0  0
   -0.6131   -3.4646    1.9770 H   0  0  0  0  0
    1.2151   -5.9207    2.0764 H   0  0  0  0  0
   -0.1543   -4.3304    4.2912 H   0  0  0  0  0
    1.4998   -4.9727    4.2574 H   0  0  0  0  0
    0.6944   -7.2668    4.3818 H   0  0  0  0  0
   -0.3153   -6.4051    5.5610 H   0  0  0  0  0
   -1.5151   -7.8284    3.6033 H   0  0  0  0  0
   -2.1402   -6.2263    4.0157 H   0  0  0  0  0
   -0.6916   -7.0420    1.5523 H   0  0  0  0  0
   -1.7524   -5.6614    1.8276 H   0  0  0  0  0
    7.3089   -1.5910   -1.7604 H   0  0  0  0  0
    7.4398    0.0119   -1.0513 H   0  0  0  0  0
    7.7883   -0.6188   -4.0341 H   0  0  0  0  0
    9.0786   -0.3101   -2.8608 H   0  0  0  0  0
    5.4610    3.8306   -3.4032 H   0  0  0  0  0
    7.4190    5.2077   -3.8945 H   0  0  0  0  0
    9.9486    1.7463   -3.7213 H   0  0  0  0  0
   10.6453    3.8264   -4.2214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 37  1  0  0  0
  6 21  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
M  END

>  <Chemical Name>
estradiol cypionate

>  <PubChem CID>
9403

>  <Formula>
C26H36O3

>  <Molecular Weight>
396.571000

>  <IUPAC Name>
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

>  <XlogP>
7.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O

>  <InChI Std. ID>
InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1

>  <InChI Key>
UOACKFBJUYNSLK-XRKIENNPSA-N

