5287620
  -OEChem-05062403312D

 44 45  0     1  0  0  0  0  0999 V2000
    2.5839   -3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    3.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2818   -1.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6787   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -2.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4158    0.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1478   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5712    2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -2.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    0.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -1.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987   -0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -0.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425    0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206    1.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    2.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.6117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 31  1  0  0  0  0
 10  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  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 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  6  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIACDSCAAAAAAgAAAICAAAAEgAFAIAIQACUAAEgAAIMYPA4KQOgAAAAAAAAAAAAAAAAAAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>E</I>,7<I>S</I>,11<I>E</I>,13<I>S</I>,15<I>S</I>)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2,15-bis(oxidanyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQNZDYYTLMIZCT-KQPMLPITSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
280.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9  1  6
18  20  6
10  2  6
5  21  6
6  22  5

$$$$