54601241
  -OEChem-05102402312D

 53 55  0     1  0  0  0  0  0999 V2000
    3.0666    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    4.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -1.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -4.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    3.2946    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8103    2.3164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5534    1.6473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3455    0.6691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9692    3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7124    2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    4.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    4.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    4.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    3.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260   -0.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    0.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    5.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -1.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -2.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -3.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -4.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -4.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -5.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54601241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALMYPK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methyl-but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-hydroxy-2-methyl-2-butenoic acid [(7E)-4-(hydroxymethyl)-8-methyl-12-methylene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0<SUP>2,4</SUP>]tetradec-7-en-10-yl] (<I>E</I>)-4-hydroxy-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxidanylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-hydroxy-2-methyl-but-2-enoic acid [(7E)-13-keto-8-methyl-12-methylene-4-methylol-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+

> <PUBCHEM_IUPAC_INCHIKEY>
CWNJPEXNWXFLHM-YDWXAUTNSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
378.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CCC2(C(O2)C3C(C(C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
9  1  3
11  16  3
10  2  3
14  4  3
8  13  3

$$$$