91572
  -OEChem-04242400472D

 42 46  0     1  0  0  0  0  0999 V2000
    4.6929    0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -3.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283    4.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3839    1.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0749    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -4.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -1.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -3.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    4.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -4.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -5.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -4.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -4.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -5.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -4.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    2.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482    4.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAEiRQAAAGgAACAAADVSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAfA4PwOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,11<I>R</I>)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>.0<SUP>14,19</SUP>]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_NAME>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LWTDZKXXJRRKDG-KXBFYZLASA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
322.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
10  17  8
11  14  8
12  20  8
13  16  8
14  16  8
17  23  8
20  24  8
23  24  8
5  25  5
6  26  5
7  13  8
7  9  8
9  11  8

$$$$