44566630
  -OEChem-05052403462D

 57 62  0     1  0  0  0  0  0999 V2000
    3.6123   -1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.4838    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2241    0.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5137    1.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6230    1.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1446    0.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7185    0.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6502    0.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7400    0.7589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5048    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    1.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8550    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.8176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0680    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063    0.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    1.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202    2.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -0.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    2.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806   -1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3935    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    3.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -2.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -3.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 30  1  6  0  0  0
 10 19  1  0  0  0  0
 10 31  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  6  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  1  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  6  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44566630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YMGDBgAWAFjAAAAAHgAAAAAADzzhgAYCCAMABACIAoDSCAAAAAAgAAAAAAEIAAgAABoAgQAGAAAEgACAAAG8z/D/gAAAAAAAAADAAAYAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,11<I>S</I>,14<I>R</I>,17<I>R</I>,18<I>R</I>)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo[9.6.2.0<SUP>1,8</SUP>.0<SUP>5,17</SUP>.0<SUP>9,14</SUP>.0<SUP>14,18</SUP>]nonadecan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-bis(oxidanylidene)-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,3S,5R,8R,9S,11S,14R,17R,18R)-10,16-diketo-5,7-dimethyl-12-methylene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKNLFSFBGRRFCB-OETVPYRWSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
383.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2(CN(C3C4C(=O)C5CC6C3(C1)C2C(=O)CC64CC5=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@]2(CN([C@@H]3[C@H]4C(=O)[C@H]5C[C@H]6[C@]3(C1)[C@@H]2C(=O)C[C@]64CC5=C)C)C

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.20965841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
22  1  5
10  31  5
11  32  6
12  24  5
17  41  6
6  14  6
7  15  5
8  29  6
9  30  6

$$$$