5471086
  -OEChem-04232409082D

 77 77  0     1  0  0  0  0  0999 V2000
    2.5369    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2  9  2  0  0  0  0
  3 26  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 53  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 17 54  1  0  0  0  0
 18 21  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  2  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  2  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  2  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5471086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
783

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgIFBYAIQACUAAE4AAIoYOIiMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(1<I>E</I>,3<I>Z</I>,5<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>S</I>)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-5,9,11,13,15-pentamethyl-14-oxidanyl-12-oxidanylidene-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-12-keto-5,9,11,13,15-pentamethyl-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QPJTWGLLJWBDQW-KMMMXHTBSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
456.32395988

> <PUBCHEM_MOLECULAR_FORMULA>
C29H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
456.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(CC)C=CC1CC=CC(=O)O1)O

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.32395988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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
12  14  6
17  23  5
26  28  5
6  10  6
7  11  6

$$$$