
 Etorphine

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4933    2.4540   -5.6699 C   0  0  0  0  0
    3.8805    2.4326   -5.0434 C   0  0  0  0  0
    3.9490    1.4602   -3.8536 C   0  0  0  0  0
    5.3771    1.2340   -3.2637 C   0  0  0  0  0
    5.9845    2.5772   -2.8413 C   0  0  0  0  0
    5.3042    0.1817   -2.0906 C   0  0  0  0  0
    4.9203   -1.2631   -2.6218 C   0  0  0  0  0
    5.9366   -2.3169   -2.1033 C   0  0  0  0  0
    5.7760   -2.1785   -0.5796 C   0  0  0  0  0
    6.1290   -0.9806   -0.0848 C   0  0  0  0  0
    6.5713    0.0564   -1.1166 C   0  0  0  0  0
    7.7817   -0.4977   -1.9686 C   0  0  0  0  0
    7.3678   -1.8882   -2.5241 C   0  0  0  0  0
    7.6919   -2.1110   -4.0192 C   0  0  0  0  0
    6.6134   -2.8785   -4.7909 C   0  0  0  0  0
    5.9537   -3.9625   -4.0662 N   0  0  0  0  0
    5.7960   -3.7902   -2.6048 C   0  0  0  0  0
    6.8627   -4.7563   -1.9326 C   0  0  0  0  0
    8.1643   -4.1026   -1.5288 C   0  0  0  0  0
    8.3081   -2.7417   -1.7454 C   0  0  0  0  0
    9.2716   -1.9840   -1.1326 C   0  0  0  0  0
   10.2697   -2.5957   -0.4107 C   0  0  0  0  0
   10.2439   -3.9844   -0.2683 C   0  0  0  0  0
    9.1745   -4.7360   -0.8022 C   0  0  0  0  0
   11.2585   -1.8727    0.1810 O   0  0  0  0  0
    9.0552   -0.6364   -1.2432 O   0  0  0  0  0
    4.7111   -4.3671   -4.7184 C   0  0  0  0  0
    6.7365    1.3062   -0.4489 O   0  0  0  0  0
    7.9152    1.4632    0.3253 C   0  0  0  0  0
    6.2285    0.7203   -4.2945 O   0  0  0  0  0
    2.4682    3.1614   -6.5043 H   0  0  0  0  0
    1.7383    2.7616   -4.9396 H   0  0  0  0  0
    2.2208    1.4663   -6.0546 H   0  0  0  0  0
    4.1215    3.4488   -4.7171 H   0  0  0  0  0
    4.6078    2.1542   -5.8129 H   0  0  0  0  0
    3.5423    0.5005   -4.1954 H   0  0  0  0  0
    3.2801    1.8231   -3.0624 H   0  0  0  0  0
    6.0316    3.2794   -3.6801 H   0  0  0  0  0
    7.0295    2.4691   -2.5356 H   0  0  0  0  0
    5.4125    3.0433   -2.0335 H   0  0  0  0  0
    4.4726    0.5256   -1.4541 H   0  0  0  0  0
    4.8305   -1.2706   -3.7053 H   0  0  0  0  0
    3.9119   -1.5093   -2.2590 H   0  0  0  0  0
    5.4110   -2.9864    0.0436 H   0  0  0  0  0
    6.0630   -0.7410    0.9693 H   0  0  0  0  0
    8.0127    0.2184   -2.7615 H   0  0  0  0  0
    7.8470   -1.1541   -4.5295 H   0  0  0  0  0
    8.6439   -2.6477   -4.1429 H   0  0  0  0  0
    5.8804   -2.1593   -5.1713 H   0  0  0  0  0
    7.0787   -3.3001   -5.6916 H   0  0  0  0  0
    4.8097   -4.1680   -2.2993 H   0  0  0  0  0
    6.4052   -5.1558   -1.0173 H   0  0  0  0  0
    7.0698   -5.6202   -2.5769 H   0  0  0  0  0
   11.0244   -4.4803    0.3000 H   0  0  0  0  0
    9.1269   -5.8061   -0.6097 H   0  0  0  0  0
   11.0843   -0.9445   -0.0630 H   0  0  0  0  0
    4.8804   -4.5810   -5.7795 H   0  0  0  0  0
    3.9398   -3.5934   -4.6399 H   0  0  0  0  0
    4.3230   -5.2894   -4.2726 H   0  0  0  0  0
    8.1031    0.6014    0.9718 H   0  0  0  0  0
    7.7808    2.3406    0.9639 H   0  0  0  0  0
    8.7721    1.6574   -0.3243 H   0  0  0  0  0
    5.6811    0.4083   -5.0349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 30  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  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 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
Etorphine

>  <PubChem CID>
644209

>  <Formula>
C25H33NO4

>  <Molecular Weight>
411.542000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O

>  <Isomeric SMILES>
CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O

>  <InChI Std. ID>
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

>  <InChI Key>
CAHCBJPUTCKATP-FAWZKKEFSA-N

