44303799
  -OEChem-05092407352D

 64 70  0     1  0  0  0  0  0999 V2000
    4.8399    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    1.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9210    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -2.4589    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6890   -1.2644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8229   -0.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5550   -0.7644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7050   -2.3059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8229    0.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5550    0.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6890    0.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    1.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9049   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -2.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050    0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357   -1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -1.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956   -0.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -1.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -3.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -3.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    2.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    2.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450    2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -2.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330    2.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    1.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    1.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627    3.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724    3.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550    2.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750    2.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550    3.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
 12  2  1  1  0  0  0
  2 28  1  0  0  0  0
 20  3  1  6  0  0  0
  3 52  1  0  0  0  0
  4 26  1  0  0  0  0
  4 59  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  1  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  6  0  0  0
 12 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44303799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8YMECAAAWAFjBAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,6S,7R,8R,11S,20R)-7-[(1R)-1-hydroxy-1-methyl-pentyl]-8-methoxy-19-oxa-4-azaheptacyclo[12.6.1.01,11.04,12.06,11.08,20.018,21]henicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,6S,7R,8R,11S,20R)-7-[(2R)-2-hydroxyhexan-2-yl]-8-methoxy-19-oxa-4-azaheptacyclo[12.6.1.01,11.04,12.06,11.08,20.018,21]heneicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,6<I>S</I>,7<I>R</I>,8<I>R</I>,11<I>S</I>,20<I>R</I>)-7-[(2<I>R</I>)-2-hydroxyhexan-2-yl]-8-methoxy-19-oxa-4-azaheptacyclo[12.6.1.0<SUP>1,11</SUP>.0<SUP>4,12</SUP>.0<SUP>6,11</SUP>.0<SUP>8,20</SUP>.0<SUP>18,21</SUP>]henicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_NAME>
(1S,6S,7R,8R,11S,20R)-7-[(2R)-2-hydroxyhexan-2-yl]-8-methoxy-19-oxa-4-azaheptacyclo[12.6.1.01,11.04,12.06,11.08,20.018,21]henicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,6S,7R,8R,11S,20R)-8-methoxy-7-[(2R)-2-oxidanylhexan-2-yl]-19-oxa-4-azaheptacyclo[12.6.1.01,11.04,12.06,11.08,20.018,21]henicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,6S,7R,8R,11S,20R)-7-[(1R)-1-hydroxy-1-methyl-pentyl]-8-methoxy-19-oxa-4-azaheptacyclo[12.6.1.01,11.04,12.06,11.08,20.018,21]heneicosa-9,14(21),15,17-tetraen-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33NO4/c1-4-5-8-23(2,29)21-16-14-27-12-11-25-19-15-6-7-17(28)20(19)31-22(25)26(21,30-3)10-9-24(16,25)18(27)13-15/h6-7,9-10,16,18,21-22,28-29H,4-5,8,11-14H2,1-3H3/t16-,18?,21+,22+,23+,24+,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHFCTASLORTVEL-DRXWNMDCSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
423.24095853

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(C1C2CN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@](C)([C@H]1[C@@H]2CN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7)O)O[C@H]5[C@]1(C=C6)OC)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.24095853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  34  6
11  35  6
15  21  8
15  22  8
12  2  5
21  25  8
22  26  8
25  27  8
26  27  8
20  3  6
6  16  5
7  14  6
8  32  5
9  18  3

$$$$