5315779
  -OEChem-04282423372D

 80 87  0     1  0  0  0  0  0999 V2000
    7.3198    1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    2.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455    3.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -4.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -3.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367   -1.2168    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6865    0.5238    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0386   -0.6891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0547    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9207    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9328   -2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    2.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8344    4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0523   -1.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4488   -0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0353    0.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9304   -2.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
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 40 75  1  0  0  0  0
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 44 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
978

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAASAAAAA8eMGCAAAAAEixVAAAHgAACAAADCzBmAcyDoMABgCAAiBCAACCCAAgIAAIiAAOjIgdJyKGsRumeCvnwBWPuAew8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(14<I>S</I>,27<I>R</I>)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2<SUP>16,19</SUP>.1<SUP>3,10</SUP>.1<SUP>21,25</SUP>.0<SUP>4,8</SUP>.0<SUP>31,35</SUP>.0<SUP>14,39</SUP>]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_NAME>
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H36N2O6/c1-37-12-10-23-17-31(40-3)32-19-26(23)27(37)15-22-6-9-29(39)30(16-22)43-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)2)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,39H,10-15,20H2,1-3H3/t27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQAWRQZAAIQXHM-IZLXSDGUSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
592.25733687

> <PUBCHEM_MOLECULAR_FORMULA>
C36H36N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
592.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.25733687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  12  8
10  20  8
11  46  6
12  22  8
15  18  8
15  24  8
18  29  8
20  23  8
22  27  8
23  27  8
24  26  8
26  31  8
28  34  8
28  35  8
29  31  8
32  36  8
32  37  8
34  39  8
35  40  8
36  38  8
37  42  8
38  43  8
39  41  8
40  41  8
42  43  8
9  45  6

$$$$
