69932864
  -OEChem-05042416162D

 62 62  0     1  0  0  0  0  0999 V2000
    8.2189   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0280   -1.7297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7189   -0.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7189   -0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -2.0387    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9790   -2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -3.0169    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
   11.1380   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8322   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264   -2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2695   -1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -2.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -2.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -0.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -2.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -1.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -0.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    0.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262   -3.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -3.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -2.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669   -3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722   -2.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926   -2.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411   -3.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208   -3.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8664   -1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0868   -1.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    0.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2353   -3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150   -2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    1.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6844   -2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7303   -1.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8547   -1.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    4.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    4.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  2  1  1  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  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 13  1  0  0  0  0
 11 33  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
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  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 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 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>
69932864

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFwAALAAPI4KQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]tetrahydrofuran-2-yl]oct-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]-2-oxolanyl]-5-octenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-8-hydroxy-8-[(2<I>R</I>,4<I>R</I>)-4-hydroxy-5-[(<I>Z</I>)-oct-2-enyl]oxolan-2-yl]oct-5-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]oct-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-8-[(2R,4R)-5-[(Z)-oct-2-enyl]-4-oxidanyl-oxolan-2-yl]-8-oxidanyl-oct-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]tetrahydrofuran-2-yl]oct-5-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O5/c1-3-4-5-6-7-11-14-19-18(23)16-20(26-19)17(22)13-10-8-9-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b10-8-,11-7-/t17?,18-,19?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLDYVSUNZDWBCI-XCAQMJPESA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
368.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC1[C@@H](C[C@@H](O1)C(C/C=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  5
10  3  3
6  10  5
7  11  3

$$$$