
 M3P6S

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.8000    0.5323    0.5023 C   0  0  0  0  0
    4.0109    1.4743    0.5753 C   0  0  0  0  0
    5.1067    0.8288    1.4308 C   0  0  0  0  0
    4.5197    1.7269   -0.8534 C   0  0  0  0  0
    3.5945    2.8025    1.2214 C   0  0  0  0  0
    2.5279    3.0065    1.7873 O   0  0  0  0  0
    4.6530    3.7116    1.1175 O   0  0  0  0  0
    4.3070    5.0500    1.2755 C   0  0  0  0  0
    3.3410    5.6438    0.4950 C   0  0  0  0  0
    3.0908    6.9854    0.6477 C   0  0  0  0  0
    3.8571    7.8384    1.4272 C   0  0  0  0  0
    3.6723    9.3339    1.2524 C   0  0  0  0  0
    2.5666    9.7798    0.1880 C   0  0  0  0  0
    2.5020    8.6858   -0.9181 C   0  0  0  0  0
    1.9790    7.4188   -0.2245 C   0  0  0  0  0
    0.7248    7.6555    0.6570 C   0  0  0  0  0
    0.2083    9.0902    0.5914 C   0  0  0  0  0
    1.2326   10.1205    0.7175 N   0  0  0  0  0
    1.2142   10.7975    2.0033 C   0  0  0  0  0
    1.8542    6.1613   -1.1184 C   0  0  0  0  0
    2.6236    5.0691   -0.5232 O   0  0  0  0  0
    2.2537    6.4412   -2.5927 C   0  0  0  0  0
    1.6680    7.7806   -3.0215 C   0  0  0  0  0
    1.7587    8.8595   -2.2166 C   0  0  0  0  0
    3.6701    6.5141   -2.6987 O   0  0  0  0  0
    4.3568    6.1232   -4.1088 S   0  0  0  0  0
    3.9813    4.7708   -4.4652 O   0  0  0  0  0
    4.1909    7.2238   -5.0338 O   0  0  0  0  0
    5.9282    6.1052   -3.7526 O   0  0  0  0  0
    4.8580    7.2471    2.1995 C   0  0  0  0  0
    5.0713    5.8513    2.1371 C   0  0  0  0  0
    1.9905    0.9715   -0.0925 H   0  0  0  0  0
    2.3962    0.3206    1.4985 H   0  0  0  0  0
    3.0705   -0.4262    0.0423 H   0  0  0  0  0
    4.7572    0.6623    2.4563 H   0  0  0  0  0
    5.9970    1.4646    1.4918 H   0  0  0  0  0
    5.4160   -0.1377    1.0175 H   0  0  0  0  0
    3.7550    2.2276   -1.4591 H   0  0  0  0  0
    4.7860    0.7886   -1.3519 H   0  0  0  0  0
    5.4094    2.3663   -0.8634 H   0  0  0  0  0
    3.5335    9.8069    2.2277 H   0  0  0  0  0
    4.6298    9.7153    0.8682 H   0  0  0  0  0
    2.9408   10.7056   -0.2706 H   0  0  0  0  0
    3.5512    8.5659   -1.2389 H   0  0  0  0  0
   -0.0987    6.9976    0.3544 H   0  0  0  0  0
    0.9218    7.4079    1.7095 H   0  0  0  0  0
   -0.2982    9.2354   -0.3707 H   0  0  0  0  0
   -0.5852    9.2179    1.3395 H   0  0  0  0  0
    0.2349   11.2557    2.1813 H   0  0  0  0  0
    1.9426   11.6158    2.0258 H   0  0  0  0  0
    1.4197   10.1146    2.8346 H   0  0  0  0  0
    0.8123    5.8156   -1.1383 H   0  0  0  0  0
    1.8646    5.6268   -3.2150 H   0  0  0  0  0
    1.1973    7.8496   -3.9969 H   0  0  0  0  0
    1.3780    9.8336   -2.5078 H   0  0  0  0  0
    6.4018    6.5001   -4.5139 H   0  0  0  0  0
    5.5067    7.8588    2.8221 H   0  0  0  0  0
    5.8665    5.4033    2.7267 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 21  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
M3P6S

>  <PubChem CID>
21345766

>  <Formula>
C22H27NO7S

>  <Molecular Weight>
449.518000

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

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)C(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)OS(=O)(=O)O)C=C1

>  <Isomeric SMILES>
CC(C)(C)C(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)OS(=O)(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C22H27NO7S/c1-21(2,3)20(24)28-15-7-5-12-11-14-13-6-8-16(30-31(25,26)27)19-22(13,9-10-23(14)4)17(12)18(15)29-19/h5-8,13-14,16,19H,9-11H2,1-4H3,(H,25,26,27)/t13-,14+,16-,19-,22-/m0/s1

>  <InChI Key>
NEUKRIIKAHFBFQ-JYSMHPMOSA-N

