11407796
  -OEChem-05042418032D

 64 69  0     1  0  0  0  0  0999 V2000
    4.8036   -2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    1.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -2.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    3.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.3967    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9179   -1.0296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8188   -0.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8110    0.1471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6071   -1.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4179    1.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7819   -2.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0169   -0.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0414    0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5730   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -2.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5917   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034   -1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1217   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8237    0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -3.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -3.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -1.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391   -2.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355   -3.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    1.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5009    1.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6154   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4968   -1.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    3.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    3.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    2.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 27  1  0  0  0  0
 17  3  1  6  0  0  0
  3 51  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 29  1  0  0  0  0
  6 61  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  6  0  0  0
 13 18  1  0  0  0  0
 13 35  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
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 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  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>
11407796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAaIAAAA8YMEAB4gWAEjBAAAAHgAACAAADzzhmAYyBoMABgCAAiBCAAACCAAgIAAAiAAOiIgNNiKGsRuGcCMnwBGLuAfw8P8PoAABAAAQQADQAAaQADSAAaEADQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>R</I>,11<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.0<SUP>1,14</SUP>.0<SUP>2,17</SUP>.0<SUP>4,20</SUP>.0<SUP>5,10</SUP>]icosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-triene-8,16-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33NO6/c1-5-25-10-23(11-28-2)17(27)8-18-24-14(9-31-18)12-6-15(26)16(29-3)7-13(12)19(22(24)25)20(30-4)21(23)24/h6-7,14,17-22,26-27H,5,8-11H2,1-4H3/t14-,17-,18+,19+,20+,21-,22?,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTBVCQBNPIRKCC-LCPRHZRUSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
431.23078777

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C6=CC(=C(C=C6[C@H]5CO3)O)OC)OC)O)COC

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.23078777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
11  22  5
12  34  6
13  35  5
14  36  5
19  21  8
19  24  8
15  2  6
21  25  8
24  28  8
25  29  8
28  29  8
17  3  6
10  7  3
8  10  6
9  32  5

$$$$