165359539
  -OEChem-04292400102D

 59 64  0     1  0  0  0  0  0999 V2000
    4.9429   -2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    2.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    0.6908    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8307   -0.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8307    1.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646   -0.1751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646    0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6967   -0.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6967    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8146   -1.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9653    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1937   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2961    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -0.5594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2384    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    2.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    0.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -2.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    0.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148    0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -2.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -2.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -2.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -1.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220   -1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -0.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    2.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -2.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    2.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992    1.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    2.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 52  1  0  0  0  0
 15  2  1  1  0  0  0
  2 53  1  0  0  0  0
 21  3  1  6  0  0  0
  3 56  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  1  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165359539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYMGAAA8YMEAB4gWAGDAAAAAHgAACAAADzzhgAYCAAMAAgCAAgBCAAAAAAAgAAAAAAAIAAgAFAIAgQAEQAAGwACAEAHw8PcPgAAAAAAAAADAAAYAADAAAaAADQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>S</I>,5<I>R</I>,7<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,16<I>S</I>,17<I>R</I>)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1<SUP>5,8</SUP>.0<SUP>1,10</SUP>.0<SUP>2,8</SUP>.0<SUP>13,17</SUP>]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZAZKLKDEOMJBJ-SDQMMUEXSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
359.24604391

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.24604391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
13  1  6
10  30  5
12  23  5
17  39  6
15  2  5
21  3  6
5  13  5
6  14  6
7  27  6
8  28  5
9  29  6

$$$$
