
 Naltrexone analogue

 57 63  0  0  0  0  0  0  0  0999 V2000
    1.3307   -0.3226    0.8227 C   0  0  0  0  0
    2.3204   -0.6436   -0.0170 C   0  0  0  0  0
    3.1899    0.2647   -0.8029 C   0  0  0  0  0
    3.6686   -0.6394   -1.9458 C   0  0  0  0  0
    5.1722   -0.4598   -2.3165 C   0  0  0  0  0
    5.5382    0.5578   -3.4259 C   0  0  0  0  0
    4.3386    1.3974   -3.8511 C   0  0  0  0  0
    4.4762    2.4026   -5.0395 C   0  0  0  0  0
    3.1320    3.2447   -5.2205 C   0  0  0  0  0
    1.8707    2.5859   -4.7043 C   0  0  0  0  0
    1.9609    1.2991   -4.2000 C   0  0  0  0  0
    3.1821    0.4607   -4.2411 C   0  0  0  0  0
    2.7754   -0.6220   -3.2178 C   0  0  0  0  0
    1.3407   -0.5006   -2.9223 O   0  0  0  0  0
    0.9587    0.6841   -3.4930 C   0  0  0  0  0
   -0.2582    1.3083   -3.3536 C   0  0  0  0  0
   -0.4338    2.5745   -3.9172 C   0  0  0  0  0
    0.6342    3.2220   -4.5784 C   0  0  0  0  0
   -1.2742    0.7302   -2.6579 O   0  0  0  0  0
    3.3066   -0.1205   -5.6802 C   0  0  0  0  0
    4.5046    0.3901   -6.4841 C   0  0  0  0  0
    4.8147    1.8139   -6.3478 N   0  0  0  0  0
    6.1913    2.0714   -6.7925 C   0  0  0  0  0
    6.4751    3.5375   -6.9440 C   0  0  0  0  0
    7.3772    4.2544   -5.9658 C   0  0  0  0  0
    7.8537    3.9876   -7.3635 C   0  0  0  0  0
    4.0615    2.1723   -2.6634 O   0  0  0  0  0
    3.5795   -1.9792   -1.3709 O   0  0  0  0  0
    2.6848   -2.0311   -0.3485 C   0  0  0  0  0
    2.2986   -3.0412    0.2058 O   0  0  0  0  0
    0.7519   -1.0918    1.3268 H   0  0  0  0  0
    1.0749    0.7126    1.0216 H   0  0  0  0  0
    4.0256    0.5882   -0.1717 H   0  0  0  0  0
    2.6410    1.1503   -1.1283 H   0  0  0  0  0
    5.5737   -1.4345   -2.6288 H   0  0  0  0  0
    5.7450   -0.2198   -1.4109 H   0  0  0  0  0
    5.9808    0.0074   -4.2580 H   0  0  0  0  0
    6.3366    1.2084   -3.0457 H   0  0  0  0  0
    5.2306    3.1442   -4.7536 H   0  0  0  0  0
    3.2615    4.1804   -4.6596 H   0  0  0  0  0
    2.9904    3.5285   -6.2709 H   0  0  0  0  0
    2.8672   -1.6181   -3.6705 H   0  0  0  0  0
   -1.3898    3.0803   -3.8094 H   0  0  0  0  0
    0.4922    4.2318   -4.9556 H   0  0  0  0  0
   -0.9293   -0.1285   -2.3466 H   0  0  0  0  0
    3.3995   -1.2134   -5.6476 H   0  0  0  0  0
    2.3952    0.0714   -6.2638 H   0  0  0  0  0
    5.3729   -0.2248   -6.2188 H   0  0  0  0  0
    4.3195    0.1750   -7.5446 H   0  0  0  0  0
    6.3367    1.6170   -7.7811 H   0  0  0  0  0
    6.9137    1.6017   -6.1128 H   0  0  0  0  0
    5.6425    4.0781   -7.3817 H   0  0  0  0  0
    7.8365    3.6885   -5.1630 H   0  0  0  0  0
    7.1269    5.2749   -5.6996 H   0  0  0  0  0
    7.9268    4.8301   -8.0426 H   0  0  0  0  0
    8.6253    3.2393   -7.5053 H   0  0  0  0  0
    4.7023    2.9043   -2.6135 H   0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 29  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 28  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
Naltrexone analogue

>  <PubChem CID>
44292859

>  <Formula>
C24H27NO5

>  <Molecular Weight>
409.482000

>  <IUPAC Name>
(12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3'-methylidenespiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-oxolane]-2'-one

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=C1CC2(CCC3(C4CC5=C6C3(C2OC6=C(C=C5)O)CCN4CC7CC7)O)OC1=O

>  <Isomeric SMILES>
C=C1CC2(CCC3(C4CC5=C6[C@]3(C2OC6=C(C=C5)O)CCN4CC7CC7)O)OC1=O

>  <InChI Std. ID>
InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1

>  <InChI Key>
NSWUMSODAMAGRB-XGIRQVKWSA-N

