
 DM3A6S

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.7178   -1.5410    0.6527 C   0  0  0  0  0
    5.1108   -0.9836    0.6291 C   0  0  0  0  0
    6.1203   -1.6660    0.5216 O   0  0  0  0  0
    5.0418    0.3967    0.7918 O   0  0  0  0  0
    6.2074    1.1761    0.8325 C   0  0  0  0  0
    6.1559    2.4306    0.2610 C   0  0  0  0  0
    7.2381    3.2722    0.3743 C   0  0  0  0  0
    8.4686    2.8759    0.8752 C   0  0  0  0  0
    9.6766    3.7555    0.6154 C   0  0  0  0  0
    9.3844    5.0851   -0.2040 C   0  0  0  0  0
    8.1705    4.8593   -1.1486 C   0  0  0  0  0
    6.9619    4.5798   -0.2542 C   0  0  0  0  0
    6.7386    5.6967    0.7899 C   0  0  0  0  0
    8.0080    6.1007    1.5425 C   0  0  0  0  0
    9.1299    6.2865    0.6196 N   0  0  0  0  0
   10.3225    6.7481    1.3266 C   0  0  0  0  0
    5.6444    4.2466   -0.9770 C   0  0  0  0  0
    5.1504    2.9494   -0.5170 O   0  0  0  0  0
    5.7853    4.3504   -2.5124 C   0  0  0  0  0
    6.4509    5.7077   -2.8436 C   0  0  0  0  0
    7.8283    5.9430   -2.1739 C   0  0  0  0  0
    6.5566    3.2652   -3.0238 O   0  0  0  0  0
    6.4761    2.9248   -4.6085 S   0  0  0  0  0
    5.0918    2.8218   -5.0044 O   0  0  0  0  0
    7.4080    3.7847   -5.3019 O   0  0  0  0  0
    7.1260    1.4561   -4.6973 O   0  0  0  0  0
    8.5282    1.6146    1.4672 C   0  0  0  0  0
    7.3873    0.7825    1.4820 C   0  0  0  0  0
    3.0457   -0.9030    0.0722 H   0  0  0  0  0
    3.3700   -1.6188    1.6854 H   0  0  0  0  0
    3.7187   -2.5326    0.1913 H   0  0  0  0  0
   10.1873    3.9668    1.5598 H   0  0  0  0  0
   10.3737    3.1609    0.0091 H   0  0  0  0  0
   10.2620    5.2891   -0.8321 H   0  0  0  0  0
    8.4329    3.9693   -1.7407 H   0  0  0  0  0
    6.3455    6.5871    0.2805 H   0  0  0  0  0
    5.9764    5.3994    1.5225 H   0  0  0  0  0
    7.8021    7.0414    2.0687 H   0  0  0  0  0
    8.2403    5.3608    2.3181 H   0  0  0  0  0
   10.1287    7.7150    1.8045 H   0  0  0  0  0
   11.1499    6.9088    0.6266 H   0  0  0  0  0
   10.6569    6.0518    2.1020 H   0  0  0  0  0
    4.8685    4.9678   -0.6839 H   0  0  0  0  0
    4.7803    4.3027   -2.9476 H   0  0  0  0  0
    5.7740    6.5106   -2.5231 H   0  0  0  0  0
    6.5639    5.8276   -3.9260 H   0  0  0  0  0
    8.6074    5.9635   -2.9457 H   0  0  0  0  0
    7.8317    6.9403   -1.7188 H   0  0  0  0  0
    8.0181    1.5597   -5.0863 H   0  0  0  0  0
    9.4584    1.2489    1.8957 H   0  0  0  0  0
    7.4567   -0.1878    1.9668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
DM3A6S

>  <PubChem CID>
12114743

>  <Formula>
C19H23NO7S

>  <Molecular Weight>
409.453000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-3-methyl-7-sulfooxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] acetate

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(CC5)OS(=O)(=O)O)C=C1

>  <Isomeric SMILES>
CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](CC5)OS(=O)(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C19H23NO7S/c1-10(21)25-14-5-3-11-9-13-12-4-6-15(27-28(22,23)24)18-19(12,7-8-20(13)2)16(11)17(14)26-18/h3,5,12-13,15,18H,4,6-9H2,1-2H3,(H,22,23,24)/t12-,13+,15-,18-,19-/m0/s1

>  <InChI Key>
YATYBWXTHXFYJT-SSTWWWIQSA-N

