90671718
  -OEChem-04282423592D

 50 54  0     1  0  0  0  0  0999 V2000
    5.4275   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469   -1.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931    0.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6591    0.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8751   -1.0363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9396   -1.5860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6752   -1.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7771   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    2.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -0.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    2.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -3.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -2.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -2.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 10  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  6  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  6  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  1  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  1  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90671718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAASAADQAAAAGgAACAAADxSggAICCAAABgCIAoDSCAAAAAAgAAAAAAEAAEgAEBYAAQACQAAEoAAAAIGI7vzvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>S</I>,7<I>R</I>,8<I>R</I>,10<I>R</I>,11<I>R</I>)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.2<SUP>4,7</SUP>.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]nonadecane-6,14-dione

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4S,7R,8R,10R,11R)-11-methyl-5-methylidene-8-oxidanyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-15,21H,1,3-10H2,2H3/t12-,13+,14-,15+,18-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZYYWKVDXANEHM-WFIVFVBGSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
330.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC3(C1CC(C45C3CC(CC4)C(=C)C5=O)O)C(=O)OC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)C5=O)O)C(=O)OC2

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
15  36  5
10  2  6
5  13  6
6  25  5
7  14  6
8  26  5
9  23  5

$$$$
