6917713
  -OEChem-04262421202D

 57 61  0     1  0  0  0  0  0999 V2000
    6.4305   -2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    4.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -4.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -1.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6539   -1.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6539   -0.0268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5200    0.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5360   -2.5683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5360    1.5147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6380    2.0424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3860   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    3.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3090    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980   -1.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    2.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    1.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    2.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    3.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    3.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -3.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -4.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -3.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    3.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    3.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    3.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    2.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
 17  2  1  1  0  0  0
  2 56  1  0  0  0  0
  3 21  1  0  0  0  0
  3 57  1  0  0  0  0
  4 26  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  1  0  0  0
  9 21  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  6  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6917713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAABAAAAGDAAAAAHgAACAAAD0SBgAACAAAABgCQBgBAAAAgAAAgIAAACAAAAAgBhAIAIAACUAAFwAALIAuAwPAPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,6<I>R</I>,8<I>S</I>,11<I>S</I>,12<I>S</I>,15<I>S</I>,16<I>S</I>)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.0<SUP>2,8</SUP>.0<SUP>6,8</SUP>.0<SUP>12,16</SUP>]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,6R,8S,11S,12S,15S,16S)-2,6,15,16-tetramethyl-5,15-bis(oxidanyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CETKWEWBSMKADK-GSXVSZIWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
357.23039385

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
357.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(=C([C@]4(O5)C)O)C#N)C

> <PUBCHEM_CACTVS_TPSA>
76.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.23039385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
5  1  6
10  29  6
11  24  5
17  2  5
6  19  5
7  27  6
8  28  5
9  22  5

$$$$