73154
  -OEChem-04292400112D

 53 57  0     1  0  0  0  0  0999 V2000
    4.9386    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5180    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4278   -0.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7860    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5180    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6681   -1.4214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4521   -1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5386    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6520    1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5663   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    0.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8760   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -2.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    2.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197   -2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
 12  3  1  6  0  0  0
  3 47  1  0  0  0  0
 17  4  1  1  0  0  0
  4 48  1  0  0  0  0
 19  5  1  6  0  0  0
  5 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  1  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  6  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 29  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  6  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  1  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  1  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEiQAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBIAAQACQAAFwAAPAQPI7PzPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-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,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-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>S</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-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,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-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,7S,11R,13S,17S,18S,19R)-6,14,18-trimethyl-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,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-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/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLYMLZRDCSQUQF-RZUZYEBMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
378.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2CC(=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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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  21  6
11  29  6
13  30  6
14  31  5
16  23  5
12  3  6
17  4  5
19  5  6
8  15  6
9  28  5

$$$$
