
 DM6S

 46 50  0  0  0  0  0  0  0  0999 V2000
   -0.6921    0.0902   -0.2737 C   0  0  0  0  0
    0.5953    0.7149    0.0222 N   0  0  0  0  0
    1.2241    1.2247   -1.1980 C   0  0  0  0  0
    2.6152    1.7810   -0.8999 C   0  0  0  0  0
    2.6715    2.6881    0.3455 C   0  0  0  0  0
    1.9463    2.0918    1.5559 C   0  0  0  0  0
    0.5054    1.7428    1.0823 C   0  0  0  0  0
   -0.2591    3.0690    0.6668 C   0  0  0  0  0
    0.6379    4.2128    0.2328 C   0  0  0  0  0
    2.0066    3.9934    0.1399 C   0  0  0  0  0
    2.9275    5.0110    0.0777 C   0  0  0  0  0
    2.4970    6.3143   -0.0387 C   0  0  0  0  0
    1.1244    6.5726   -0.0838 C   0  0  0  0  0
    0.1928    5.5261    0.0716 C   0  0  0  0  0
    3.3628    7.3631   -0.0484 O   0  0  0  0  0
    4.2203    4.5851    0.2494 O   0  0  0  0  0
    4.1147    3.1543    0.5925 C   0  0  0  0  0
    4.5801    2.8906    2.0369 C   0  0  0  0  0
    4.2142    1.4585    2.4911 C   0  0  0  0  0
    2.7858    0.9793    2.1711 C   0  0  0  0  0
    6.0038    2.9779    2.1314 O   0  0  0  0  0
    6.7737    4.4040    2.0284 S   0  0  0  0  0
    5.8877    5.4555    2.4809 O   0  0  0  0  0
    8.0971    4.2363    2.5762 O   0  0  0  0  0
    6.9264    4.6066    0.4377 O   0  0  0  0  0
   -1.1429   -0.3188    0.6370 H   0  0  0  0  0
   -0.5531   -0.7556   -0.9568 H   0  0  0  0  0
   -1.4061    0.7802   -0.7341 H   0  0  0  0  0
    0.6067    1.9888   -1.6855 H   0  0  0  0  0
    1.3372    0.4113   -1.9260 H   0  0  0  0  0
    3.2969    0.9323   -0.7511 H   0  0  0  0  0
    2.9788    2.3155   -1.7874 H   0  0  0  0  0
    1.8360    2.8452    2.3541 H   0  0  0  0  0
   -0.0289    1.3011    1.9340 H   0  0  0  0  0
   -1.0113    2.8804   -0.1058 H   0  0  0  0  0
   -0.8055    3.4093    1.5569 H   0  0  0  0  0
    0.7741    7.5983   -0.1710 H   0  0  0  0  0
   -0.8679    5.7612    0.1238 H   0  0  0  0  0
    4.2189    7.0261    0.2706 H   0  0  0  0  0
    4.8145    2.6508   -0.0878 H   0  0  0  0  0
    4.1342    3.6152    2.7289 H   0  0  0  0  0
    4.9261    0.7442    2.0555 H   0  0  0  0  0
    4.3843    1.3868    3.5738 H   0  0  0  0  0
    2.8445    0.1122    1.5033 H   0  0  0  0  0
    2.3066    0.6189    3.0895 H   0  0  0  0  0
    6.0540    4.8833    0.0835 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
DM6S

>  <PubChem CID>
44414784

>  <Formula>
C17H21NO6S

>  <Molecular Weight>
367.416000

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

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)OS(=O)(=O)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19H,3,5-8H2,1H3,(H,20,21,22)/t10-,11+,13-,16-,17-/m0/s1

>  <InChI Key>
QTALQTUQMLSRSG-KBQPJGBKSA-N

