78358542
  -OEChem-04282423572D

 98104  0     1  0  0  0  0  0999 V2000
    8.2565   -1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -2.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415    2.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    1.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -3.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605   -0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4206    3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.8579    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6676   -0.4626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6676   -1.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3459    0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6656   -0.5687    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1918   -1.6781    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1918   -0.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5682   -0.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3459   -1.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9163   -1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9163   -0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2682    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6367    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2131   -0.6265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7210   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.3302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2131    0.8580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1649   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -3.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153    2.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5417    0.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -2.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4176   -2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -3.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -3.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -4.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352   -3.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4315   -0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3602    2.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8976    3.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    2.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -3.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -3.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -2.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -4.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -4.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -4.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441    2.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331    0.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5868    3.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975    4.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5609    4.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  1  0  0  0  0
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 25  4  1  6  0  0  0
  4 37  1  0  0  0  0
 24  5  1  1  0  0  0
  5 69  1  0  0  0  0
 26  6  1  6  0  0  0
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 29  7  1  1  0  0  0
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 28  8  1  6  0  0  0
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  9 40  1  0  0  0  0
 10 37  2  0  0  0  0
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 17 20  1  0  0  0  0
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 18 52  1  1  0  0  0
 19 26  1  0  0  0  0
 20 53  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
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 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 57  1  0  0  0  0
 26 29  1  0  0  0  0
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 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 35  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 39  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 41  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 92  1  0  0  0  0
 43 45  2  0  0  0  0
 43 93  1  0  0  0  0
 44 46  2  0  0  0  0
 44 94  1  0  0  0  0
 45 46  1  0  0  0  0
 45 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 47 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78358542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyDoMABgCIAiDSCAACCAAkIAAIiAEOCMgNNjKEtRqGcSAnwBGLqYf4/P/PoAAAAAAAAADSAAaUADSAAaEADSAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic acid [(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,8<I>R</I>,13<I>R</I>,14<I>R</I>,16<I>S</I>,17<I>S</I>,18<I>R</I>)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,7,14-tris(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic acid [(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MEDAVJUDBOUFMR-LEZSZYMRSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
661.34621144

> <PUBCHEM_MOLECULAR_FORMULA>
C35H51NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
661.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OCC)OC)OC)O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)O)COC

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
661.34621144

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
19  1  5
16  12  3
13  22  3
14  48  5
15  49  5
17  20  3
18  52  5
21  31  5
25  4  6
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
24  5  5
26  6  6
29  7  5
28  8  6

$$$$
