62795
  -OEChem-04262415382D

 68 73  0     1  0  0  0  0  0999 V2000
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    8.3605   -1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   -1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    2.7600    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4128    0.2525    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8954    1.0883    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8954   -0.5833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8605   -0.5833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4128    1.9242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5924    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9303    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8605    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9196    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -0.9797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9651    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3605   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -1.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9909    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    3.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404    3.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -1.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -2.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  3 56  1  0  0  0  0
  4 27  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
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  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
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  7  9  1  0  0  0  0
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 17 43  1  0  0  0  0
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 19 45  1  0  0  0  0
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 20 23  1  0  0  0  0
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 23 48  1  0  0  0  0
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 24 50  1  0  0  0  0
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 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
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 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
62795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMECAAAWAEjxAAAAHgAACAAAD3zhmAYyDoMABgCIAiDSCAACCAAgIAAIiAAOiIgNJiKEsRuGeiKlwBGKqAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(14S,19R)-19-[(1R)-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11,16-tetraen-11-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(14<I>S</I>,19<I>R</I>)-19-[(2<I>R</I>)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.1<SUP>2,8</SUP>.0<SUP>1,6</SUP>.0<SUP>2,14</SUP>.0<SUP>12,20</SUP>]icosa-8(20),9,11,16-tetraen-11-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(14S,19R)-15-methoxy-5-methyl-19-[(2R)-2-oxidanylpentan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(14S,19R)-19-[(1R)-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11,16-tetraen-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFYBMMHFJIAKFE-XRACTLHESA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
453.25152322

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
453.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@](C)([C@H]1CC23C=CC1([C@@H]4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.25152322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  13  3
11  17  3
15  21  8
15  22  8
21  25  8
22  27  8
25  28  8
27  28  8
20  3  5
7  14  3
8  12  3
9  34  6

$$$$