
 6-Acetylcodeine

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.4580   -0.0117    2.8686 C   0  0  0  0  0
    4.2943    0.3163    1.6689 C   0  0  0  0  0
    4.5311   -0.4710    0.7645 O   0  0  0  0  0
    4.7313    1.6001    1.7525 O   0  0  0  0  0
    5.5442    2.0801    0.6623 C   0  0  0  0  0
    4.9543    3.4166    0.2260 C   0  0  0  0  0
    5.6695    4.0633   -0.7186 C   0  0  0  0  0
    7.0094    4.5655   -0.1890 C   0  0  0  0  0
    7.9789    5.2620   -1.1985 C   0  0  0  0  0
    8.4122    4.3181   -2.3662 C   0  0  0  0  0
    8.7093    2.9082   -1.9246 C   0  0  0  0  0
    8.3340    2.5074   -0.6535 C   0  0  0  0  0
    7.8039    3.3962    0.4301 C   0  0  0  0  0
    7.0109    2.2891    1.1779 C   0  0  0  0  0
    7.7638    1.0405    1.0012 O   0  0  0  0  0
    8.3511    1.1841   -0.2364 C   0  0  0  0  0
    8.8714    0.1991   -1.0564 C   0  0  0  0  0
    9.3480    0.5982   -2.3167 C   0  0  0  0  0
    9.2421    1.9311   -2.7625 C   0  0  0  0  0
    8.9755   -1.1362   -0.8000 O   0  0  0  0  0
    8.1034   -1.6509    0.1992 C   0  0  0  0  0
    8.9973    3.9595    1.2425 C   0  0  0  0  0
    9.3196    5.4260    0.8939 C   0  0  0  0  0
    9.2351    5.7155   -0.5387 N   0  0  0  0  0
    9.5181    7.1210   -0.8181 C   0  0  0  0  0
    2.6296    0.6960    2.9480 H   0  0  0  0  0
    4.0760    0.0160    3.7690 H   0  0  0  0  0
    3.0425   -1.0175    2.7567 H   0  0  0  0  0
    5.5138    1.3864   -0.1867 H   0  0  0  0  0
    4.6972    3.9949    1.1197 H   0  0  0  0  0
    5.7958    3.5325   -1.6671 H   0  0  0  0  0
    6.7508    5.2984    0.5906 H   0  0  0  0  0
    7.4507    6.1194   -1.6376 H   0  0  0  0  0
    7.5928    4.2728   -3.0952 H   0  0  0  0  0
    9.2797    4.7333   -2.8946 H   0  0  0  0  0
    6.9842    2.4912    2.2565 H   0  0  0  0  0
    9.7681   -0.1518   -2.9842 H   0  0  0  0  0
    9.5642    2.1833   -3.7697 H   0  0  0  0  0
    8.1432   -2.7433    0.1408 H   0  0  0  0  0
    7.0657   -1.3517    0.0198 H   0  0  0  0  0
    8.4402   -1.3643    1.1995 H   0  0  0  0  0
    8.7681    3.9274    2.3150 H   0  0  0  0  0
    9.9021    3.3525    1.1032 H   0  0  0  0  0
    8.6465    6.0857    1.4579 H   0  0  0  0  0
   10.3322    5.6441    1.2564 H   0  0  0  0  0
   10.4965    7.4072   -0.4175 H   0  0  0  0  0
    8.7600    7.7836   -0.3856 H   0  0  0  0  0
    9.5580    7.2994   -1.8987 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
6-Acetylcodeine

>  <PubChem CID>
5486550

>  <Formula>
C20H23NO4

>  <Molecular Weight>
341.407000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C

>  <Isomeric SMILES>
CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C

>  <InChI Std. ID>
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

>  <InChI Key>
MFXFQKMUCYHPFQ-BKRJIHRRSA-N

