44144282
  -OEChem-05112408402D

 67 72  0     1  0  0  0  0  0999 V2000
    5.7364   -0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718   -2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -3.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910    0.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -0.2957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    0.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    0.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6831   -1.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    1.2043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0770   -0.4628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -1.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7140    1.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    1.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2060    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3661    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446    0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718   -3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -2.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    0.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5520    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    1.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    3.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    3.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4035    1.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5307   -1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    3.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    1.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349   -4.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818   -4.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -3.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 11  1  0  0  0  0
 14  2  1  1  0  0  0
  2 30  1  0  0  0  0
 19  3  1  1  0  0  0
  3 60  1  0  0  0  0
 27  4  1  1  0  0  0
  4 63  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  2  0  0  0  0
  7 33  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  1  0  0  0
 11 14  1  0  0  0  0
 11 35  1  6  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
972

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAYAAAAA0YMECAAAAAGDQAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAACAAgIAAICAAAAEgJFAIAIQACUAAFwAAKoYPA4PwPgAAAAAAAAADAAAYQADAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,4R,5R,6R,7R,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2S,4R,5R,6R,7R,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxo-3-pyranyl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,11<I>R</I>,14<I>S</I>,16<I>S</I>)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0<SUP>2,4</SUP>.0<SUP>2,7</SUP>.0<SUP>11,16</SUP>]octadecan-5-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2S,4R,5R,6R,7R,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,4R,5R,6R,7R,11R,14S,16S)-7,11-dimethyl-14,16-bis(oxidanyl)-6-(6-oxidanylidenepyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2S,4R,5R,6R,7R,11R,14S,16S)-14,16-dihydroxy-6-(6-ketopyran-3-yl)-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KBKUJJFDSHBPPA-YUADAVDSSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
458.23045342

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O7

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.23045342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  1  5
10  34  5
11  35  6
12  17  3
13  23  5
15  25  5
14  2  5
23  28  8
23  29  8
28  31  8
19  3  5
31  33  8
27  4  5
5  29  8
5  33  8
9  20  5

$$$$