146156386
  -OEChem-09302100102D

 54 58  0     1  0  0  0  0  0999 V2000
    8.3563    1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    2.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4124    0.7446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5428    0.1712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8133    2.5014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2065    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    1.7196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4072   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -0.8681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8133    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    1.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -1.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    3.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    2.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    1.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    3.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4838    2.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  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
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  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 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
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 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146156386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAaIAAAAwYMAABgAAAEjBgAAAGgAACAAAD0SgmAIyBIAABkCIAqhSgAACCAAkIAAIiAEGCMgNNjKENRqCWSCkwBELqYeIyPCPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,12S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S,12S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,12<I>S</I>,17<I>R</I>)-17-methoxy-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-dien-17-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S,12S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,12S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S,12S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14?,16?,18?,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDVVNPOGDNWUOI-PUYAIYPXSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
330.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)OC)C=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC3=C(C1CC[C@]45C2CCC(C4)[C@](C5)(CO)OC)C=CO3

> <PUBCHEM_CACTVS_TPSA>
42.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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
13  15  3
19  21  8
19  22  8
22  24  8
3  21  8
3  24  8
4  11  6
5  12  3
6  17  6
7  14  3

$$$$
