166983
  -OEChem-10112120522D

 56 59  0     1  0  0  0  0  0999 V2000
    7.3915   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -2.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    1.9376    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3967    0.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2977    0.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5271    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977    2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -1.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117    2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    1.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0371    0.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    3.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391    2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    3.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   -1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426    2.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -3.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165   -0.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2292    0.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4556    0.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -1.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895    3.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489    2.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 31  1  1  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAABYAAAACRQAAAHgAACAAADDzxmAcyDoMABgCAAiBCAACCCAAgIAAIiAAOjIgfNyKEsRuHcCplwBGeuAfw8P8OoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,11<I>R</I>,18<I>R</I>)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.0<SUP>2,7</SUP>.0<SUP>12,17</SUP>]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_NAME>
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJYNYVSDQZLRSG-RZUBCFFCSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
401.18383758

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C(=C(C=C4)OC)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@@H](O3)O)C(=C(C=C4)OC)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.18383758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  14  8
10  18  8
11  15  8
11  19  8
14  20  8
15  21  8
18  23  8
19  22  8
16  2  5
20  24  8
21  25  8
22  25  8
23  24  8
8  30  6
9  31  5

$$$$
