
 ESTRADIOL DIENANTHATE

 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.8232    5.2221    2.3832 C   0  0  0  0  0
    0.5171    4.7881    2.9527 C   0  0  0  0  0
    1.6556    5.0175    1.9575 C   0  0  0  0  0
    2.9955    4.5957    2.5588 C   0  0  0  0  0
    4.1549    4.7963    1.5811 C   0  0  0  0  0
    5.4730    4.4252    2.2459 C   0  0  0  0  0
    6.6220    4.4313    1.2732 C   0  0  0  0  0
    6.7719    3.6000    0.3854 O   0  0  0  0  0
    7.4946    5.4373    1.5712 O   0  0  0  0  0
    8.7900    5.2981    0.9802 C   0  0  0  0  0
    8.8166    5.7107   -0.5086 C   0  0  0  0  0
   10.0957    6.5313   -0.6853 C   0  0  0  0  0
   10.1274    7.2813    0.6329 C   0  0  0  0  0
    9.8546    6.1965    1.6974 C   0  0  0  0  0
    9.4361    6.9575    2.9677 C   0  0  0  0  0
   10.5160    7.9754    3.4101 C   0  0  0  0  0
   10.9912    8.9513    2.2964 C   0  0  0  0  0
   11.2627    8.2606    0.9281 C   0  0  0  0  0
   12.6848    7.7046    0.8435 C   0  0  0  0  0
   13.6983    8.8359    0.9633 C   0  0  0  0  0
   13.4308    9.7357    2.1426 C   0  0  0  0  0
   12.1641    9.8120    2.7577 C   0  0  0  0  0
   11.9748   10.7325    3.8065 C   0  0  0  0  0
   13.0145   11.5606    4.2367 C   0  0  0  0  0
   14.2595   11.4663    3.6266 C   0  0  0  0  0
   14.4693   10.5765    2.5762 C   0  0  0  0  0
   15.2384   12.3995    4.0061 O   0  0  0  0  0
   16.5319   11.9358    4.2338 C   0  0  0  0  0
   16.8894   10.7691    4.3249 O   0  0  0  0  0
   17.4614   13.1164    4.3702 C   0  0  0  0  0
   17.6329   13.5256    5.8268 C   0  0  0  0  0
   18.5284   14.7604    5.9413 C   0  0  0  0  0
   18.7337   15.1800    7.3972 C   0  0  0  0  0
   19.5934   16.4412    7.4900 C   0  0  0  0  0
   19.8159   16.8629    8.9334 C   0  0  0  0  0
   11.0267    5.2477    2.0424 C   0  0  0  0  0
   -1.6188    5.0476    3.1145 H   0  0  0  0  0
   -1.0653    4.6588    1.4766 H   0  0  0  0  0
   -0.8172    6.2884    2.1360 H   0  0  0  0  0
    0.4666    3.7263    3.2212 H   0  0  0  0  0
    0.7118    5.3459    3.8763 H   0  0  0  0  0
    1.6951    6.0775    1.6792 H   0  0  0  0  0
    1.4649    4.4473    1.0404 H   0  0  0  0  0
    2.9471    3.5392    2.8515 H   0  0  0  0  0
    3.1824    5.1731    3.4726 H   0  0  0  0  0
    4.1936    5.8403    1.2474 H   0  0  0  0  0
    3.9954    4.1837    0.6855 H   0  0  0  0  0
    5.4274    3.4187    2.6786 H   0  0  0  0  0
    5.6868    5.1077    3.0774 H   0  0  0  0  0
    9.0862    4.2426    1.0511 H   0  0  0  0  0
    7.9353    6.3154   -0.7563 H   0  0  0  0  0
    8.8120    4.8401   -1.1720 H   0  0  0  0  0
   10.9645    5.8798   -0.8190 H   0  0  0  0  0
   10.0292    7.2005   -1.5483 H   0  0  0  0  0
    9.2301    7.9265    0.6019 H   0  0  0  0  0
    8.5024    7.5072    2.7900 H   0  0  0  0  0
    9.2328    6.2589    3.7880 H   0  0  0  0  0
   10.1033    8.5538    4.2471 H   0  0  0  0  0
   11.3786    7.4436    3.8275 H   0  0  0  0  0
   10.1554    9.6452    2.1168 H   0  0  0  0  0
   11.2009    9.0430    0.1552 H   0  0  0  0  0
   12.8454    7.1778   -0.1030 H   0  0  0  0  0
   12.8931    6.9977    1.6462 H   0  0  0  0  0
   13.6809    9.4455    0.0517 H   0  0  0  0  0
   14.7006    8.3981    1.0494 H   0  0  0  0  0
   11.0014   10.8246    4.2837 H   0  0  0  0  0
   12.8439   12.2816    5.0302 H   0  0  0  0  0
   15.4348   10.5390    2.0783 H   0  0  0  0  0
   17.0756   13.9476    3.7676 H   0  0  0  0  0
   18.4241   12.8378    3.9247 H   0  0  0  0  0
   18.0668   12.6938    6.3951 H   0  0  0  0  0
   16.6527   13.7340    6.2729 H   0  0  0  0  0
   18.0783   15.5895    5.3815 H   0  0  0  0  0
   19.5021   14.5523    5.4808 H   0  0  0  0  0
   19.2142   14.3640    7.9505 H   0  0  0  0  0
   17.7609   15.3631    7.8694 H   0  0  0  0  0
   19.1087   17.2615    6.9475 H   0  0  0  0  0
   20.5647   16.2669    7.0127 H   0  0  0  0  0
   18.8643   17.0678    9.4339 H   0  0  0  0  0
   20.4230   17.7729    8.9724 H   0  0  0  0  0
   20.3390   16.0816    9.4938 H   0  0  0  0  0
   10.6578    4.3874    2.6160 H   0  0  0  0  0
   11.7867    5.7001    2.6785 H   0  0  0  0  0
   11.5196    4.8562    1.1476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 55  1  0  0  0
 14 36  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 68  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 34 78  1  0  0  0
 35 79  1  0  0  0
 35 80  1  0  0  0
 35 81  1  0  0  0
 36 82  1  0  0  0
 36 83  1  0  0  0
 36 84  1  0  0  0
M  END

>  <Chemical Name>
ESTRADIOL DIENANTHATE

>  <PubChem CID>
165688

>  <Formula>
C32H48O4

>  <Molecular Weight>
496.732000

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

>  <XlogP>
8.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C

>  <Isomeric SMILES>
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C

>  <InChI Std. ID>
InChI=1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1

>  <InChI Key>
OVAHZPTYWMWNKO-CAHAWPIUSA-N

