
 estradiol valerate

 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2662   10.3008    0.9231 C   0  0  0  0  0
    5.1587    8.8200    0.5915 C   0  0  0  0  0
    4.1259    8.1173    1.4755 C   0  0  0  0  0
    3.8623    6.6754    1.0523 C   0  0  0  0  0
    4.9267    5.7122    1.5159 C   0  0  0  0  0
    4.8237    5.0055    2.5089 O   0  0  0  0  0
    5.9977    5.7412    0.6791 O   0  0  0  0  0
    7.0557    4.8012    0.9539 C   0  0  0  0  0
    7.7669    4.5301   -0.3955 C   0  0  0  0  0
    9.0176    5.4323   -0.4297 C   0  0  0  0  0
    8.8732    6.3117    0.8062 C   0  0  0  0  0
    8.1826    5.4002    1.8426 C   0  0  0  0  0
    7.7489    6.2738    3.0293 C   0  0  0  0  0
    8.9202    7.0846    3.6094 C   0  0  0  0  0
    9.6335    7.9549    2.5464 C   0  0  0  0  0
   10.0654    7.1437    1.2929 C   0  0  0  0  0
   11.3762    6.3971    1.5519 C   0  0  0  0  0
   12.5005    7.3915    1.8448 C   0  0  0  0  0
   12.1264    8.4399    2.8628 C   0  0  0  0  0
   10.7831    8.7302    3.1678 C   0  0  0  0  0
   10.4951    9.7651    4.0762 C   0  0  0  0  0
   11.5188   10.4973    4.6755 C   0  0  0  0  0
   12.8373   10.2047    4.3667 C   0  0  0  0  0
   13.1502    9.1911    3.4655 C   0  0  0  0  0
   13.8098   10.9473    4.9692 O   0  0  0  0  0
    9.0269    4.2114    2.3636 C   0  0  0  0  0
    6.0152   10.7776    0.2832 H   0  0  0  0  0
    5.5634   10.4493    1.9649 H   0  0  0  0  0
    4.3103   10.8083    0.7602 H   0  0  0  0  0
    6.1433    8.3605    0.7222 H   0  0  0  0  0
    4.8856    8.7100   -0.4650 H   0  0  0  0  0
    3.1797    8.6687    1.4138 H   0  0  0  0  0
    4.4514    8.1541    2.5219 H   0  0  0  0  0
    3.7333    6.5817   -0.0316 H   0  0  0  0  0
    2.9187    6.3376    1.4992 H   0  0  0  0  0
    6.6347    3.8688    1.3470 H   0  0  0  0  0
    7.1143    4.7395   -1.2500 H   0  0  0  0  0
    8.0798    3.4819   -0.4603 H   0  0  0  0  0
    9.9226    4.8176   -0.4041 H   0  0  0  0  0
    9.0521    6.0290   -1.3475 H   0  0  0  0  0
    8.1345    7.0773    0.5155 H   0  0  0  0  0
    6.9794    6.9904    2.7233 H   0  0  0  0  0
    7.3047    5.6554    3.8189 H   0  0  0  0  0
    8.5226    7.7224    4.4092 H   0  0  0  0  0
    9.6400    6.4188    4.0997 H   0  0  0  0  0
    8.9039    8.7002    2.1946 H   0  0  0  0  0
   10.2818    7.8676    0.4918 H   0  0  0  0  0
   11.6615    5.7882    0.6877 H   0  0  0  0  0
   11.2906    5.7231    2.4062 H   0  0  0  0  0
   12.7822    7.9040    0.9164 H   0  0  0  0  0
   13.3786    6.8334    2.1920 H   0  0  0  0  0
    9.4630   10.0087    4.3210 H   0  0  0  0  0
   11.2846   11.2931    5.3760 H   0  0  0  0  0
   14.1857    8.9781    3.2176 H   0  0  0  0  0
   14.6739   10.6267    4.6646 H   0  0  0  0  0
    8.3812    3.4892    2.8795 H   0  0  0  0  0
    9.7828    4.5051    3.0926 H   0  0  0  0  0
    9.5397    3.6684    1.5642 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 41  1  0  0  0
 12 26  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
estradiol valerate

>  <PubChem CID>
13791

>  <Formula>
C23H32O3

>  <Molecular Weight>
356.506000

>  <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] pentanoate

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C

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

>  <InChI Std. ID>
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

>  <InChI Key>
RSEPBGGWRJCQGY-RBRWEJTLSA-N

