58533559
  -OEChem-06282408382D

 60 65  0     1  0  0  0  0  0999 V2000
    8.8775    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    3.7075    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6907    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.2808    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6907    0.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    3.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0200    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5144    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.1213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.6213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.1213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.1213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    2.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    3.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    4.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    4.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    4.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    4.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    3.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380    4.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986    3.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646    2.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
 19  2  1  1  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 54  1  0  0  0  0
  4 28  1  0  0  0  0
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  5 29  1  0  0  0  0
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  6 58  1  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  8 33  1  0  0  0  0
  8 60  1  0  0  0  0
  9 33  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  6  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  6  0  0  0
 14 17  1  0  0  0  0
 14 36  1  1  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58533559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAASAAAAA8aIECAAAWAEjBAAAAHgAACAAADzzxmAcyDoMABgCIAiDSCAICCAAgIAAIiAFOiIgdNjaGsR+meCOl4BGPuAf6/P9PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[(4<I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-hydroxy-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[(4R,7S,7aR,12bS)-3-methyl-9-oxidanyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10?,11-,13+,15?,16?,17?,19?,20+,22?,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNJCUHZOSOYIEC-AMYPAFSWSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
461.16858144

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC6C(C(C(C(O6)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.16858144

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  6
12  21  3
13  35  6
14  36  5
16  20  8
16  22  8
19  2  5
28  2  3
20  25  8
22  26  8
25  27  8
26  27  8
32  33  3
29  5  3
30  6  3
31  7  3

$$$$
