21601937
  -OEChem-04242404192D

 59 59  0     1  0  0  0  0  0999 V2000
    7.6962   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1962   -2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -2.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0622   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1836   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1836    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    3.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1  6  1  0  0  0  0
  7  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  6  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  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
M  END
> <PUBCHEM_COMPOUND_CID>
21601937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z,7R)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,7R)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]-2-oxiranyl]-5-heptenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>,7<I>R</I>)-7-hydroxy-7-[(2<I>S</I>,3<I>S</I>)-3-[(2<I>Z</I>,5<I>Z</I>)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z,7R)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z,7R)-7-oxidanyl-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,7R)-7-hydroxy-7-[(2S,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-13-16-19-21(25-19)18(22)15-12-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDYFQBQPKMUULS-ZKOZPKCDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
350.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C[C@H]1[C@@H](O1)[C@@H](/C=C\CCCC(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  5
7  2  5
6  8  6

$$$$