394185
  -OEChem-04252412372D

 68 72  0     1  0  0  0  0  0999 V2000
    8.3867    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001    2.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5852    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001   -0.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9661    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2341    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8759   -0.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9661    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1161   -1.4214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2341    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9002   -1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9867    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001    1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0144   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241   -0.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7855    0.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8524    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7332   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7585   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8478   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229   -2.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    1.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -0.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3119    0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722    0.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    0.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    2.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015   -1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2762    1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2279   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4678   -2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
 13  3  1  6  0  0  0
  3 53  1  0  0  0  0
 18  4  1  1  0  0  0
  4 56  1  0  0  0  0
 21  5  1  6  0  0  0
  5 58  1  0  0  0  0
  6 24  2  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  1  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 36  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  6  0  0  0
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 15 25  1  1  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  6  0  0  0
 20 45  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
394185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEiQAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBIAAQACQAAFwAAPAQPL7PzPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxo-pent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,8<I>R</I>,11<I>R</I>,13<I>S</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.0<SUP>1,7</SUP>.0<SUP>4,19</SUP>.0<SUP>13,18</SUP>]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-6,14,18-trimethyl-8-(4-methyl-2-oxidanylidene-pent-3-enyl)-4,5,17-tris(oxidanyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-8-(2-keto-4-methyl-pent-3-enyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O8/c1-11(2)6-14(27)8-15-19-13(4)20(29)26(32)23-24(5)16(12(3)7-17(28)21(24)30)9-18(34-22(15)31)25(19,23)10-33-26/h6-7,13,15-16,18-21,23,29-30,32H,8-10H2,1-5H3/t13-,15-,16+,18-,19-,20-,21-,23-,24-,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQKZHMCFLCFWHD-NXCIYNMCSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
474.22536804

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O8

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)CC(=O)C=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)CC(=O)C=C(C)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.22536804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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  35  5
11  36  6
12  22  6
14  37  6
15  25  5
16  39  5
20  26  6
13  3  6
18  4  5
21  5  6
9  17  6

$$$$