69933679
  -OEChem-05082400242D

 62 62  0     1  0  0  0  0  0999 V2000
    8.4268   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -2.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3185    0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7832   -1.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -0.7516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9268    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    0.1995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6178   -0.7516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1869   -1.0606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6668   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2695    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3329   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766   -1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805   -0.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211    0.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415   -0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901   -1.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3697   -1.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    1.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196   -2.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -2.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9153    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -2.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -2.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8592   -0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4611    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  8  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 10  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69933679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFwAALAAPI7KzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]tetrahydrofuran-2-yl]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]-2-oxolanyl]pentanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-hydroxy-5-[(2<I>R</I>,4<I>R</I>)-4-hydroxy-5-[(2<I>Z</I>,5<I>Z</I>)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-oxidanyl-5-[(2R,4R)-4-oxidanyl-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]tetrahydrofuran-2-yl]valeric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O5/c1-3-4-5-6-7-8-9-10-11-14-19-18(23)16-20(26-19)17(22)13-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-/t17?,18-,19?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNEPMZVSZVQGOX-JKTUCGRJSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
368.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC1C(CC(O1)C(CCCC(=O)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CC1[C@@H](C[C@@H](O1)C(CCCC(=O)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
8  2  6
10  3  3
6  10  6
9  11  3

$$$$