114778
  -OEChem-05102408462D

 49 53  0     1  0  0  0  0  0999 V2000
    8.0948    2.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565    1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4124    0.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8133    2.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2065    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -0.0086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4368    1.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4072   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -1.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5511   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0025    3.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    1.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -1.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -0.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    2.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -1.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    1.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174    0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087    0.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -3.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    1.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 45  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  6  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAABgAAAEDBgAAAGgAACAAAD0SgmAIyBIAABkCIAqhSgAACCAAkIAAIiAEGCMgNNjKENRqCWSCkwBEJqYeIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,12<I>S</I>,13<I>R</I>,16<I>R</I>,17<I>R</I>)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0<SUP>1,13</SUP>.0<SUP>4,12</SUP>.0<SUP>5,9</SUP>]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_NAME>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,12S,13R,16R,17R)-12-methyl-17-methylol-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JEKMKNDURXDJAD-HWUKTEKMSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
314.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  1  6
14  36  5
19  21  8
19  22  8
22  23  8
3  21  8
3  23  8
4  11  6
5  24  5
6  25  6
9  16  6

$$$$