11348615
  -OEChem-05072408252D

 53 56  0     1  0  0  0  0  0999 V2000
    3.3027   -1.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7653    0.0179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7898   -0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888   -1.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9878   -0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8390    1.6279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -1.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    2.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    2.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -2.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289   -2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977   -1.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    3.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    3.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    2.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    2.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    3.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -3.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -3.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  9  3  1  6  0  0  0
  3 45  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  6  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 11 18  1  1  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  6  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11348615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaJEAAAAAAAABgAAAADQAAAAGgAACAAAD1SggAICCAAABgCIAoDSCAAAAAAgAAAAAAEAAAgBBBYAIQACQAAF4AADMAHK7PzPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylene-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,6<I>S</I>,7<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.0<SUP>2,6</SUP>.0<SUP>7,11</SUP>]hexadecane-9,16-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,6S,7R,11R,13S,14S)-7,13-dimethyl-5-methylidene-6-oxidanyl-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,7R,11R,13S,14S)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylene-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNWXCFNQVRNNMR-AAQVCALCSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
348.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CC(=O)C2C1(CC3C(CC(=O)O3)(C4(C2OCC4=C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H]1CC(=O)[C@@H]2[C@]1(C[C@@H]3[C@@](CC(=O)O3)([C@@]4([C@H]2OCC4=C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  27  6
11  18  5
13  31  6
9  3  6
6  17  5
7  26  5
8  20  6

$$$$