13936707
  -OEChem-04292400122D

 55 59  0     1  0  0  0  0  0999 V2000
    5.3788    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    2.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9582    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8680   -0.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2261    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9582    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1082   -1.4214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2261    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8923   -1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9788    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0065   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7776    0.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8444    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    0.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935   -1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
 13  3  1  6  0  0  0
  3 47  1  0  0  0  0
 14  4  1  6  0  0  0
  4 48  1  0  0  0  0
 19  5  1  1  0  0  0
  5 49  1  0  0  0  0
 21  6  1  6  0  0  0
  6 51  1  0  0  0  0
 22  7  1  6  0  0  0
  7 52  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  1  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  6  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  6  0  0  0
 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13936707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEiQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQACQAAF4AAPAQPI7PzPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-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>
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-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>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</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>)-4,5,7,8,17-pentahydroxy-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>
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-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>
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-6,14,18-trimethyl-4,5,7,8,17-pentakis(oxidanyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-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/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKICXNXDFYYYGH-QWRBDCSPSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
410.15768240

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O9

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(=O)C4O)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=CC(=O)[C@H]4O)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.15768240

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  6
11  30  5
12  23  6
15  31  6
16  25  5
17  33  5
13  3  6
14  4  6
19  5  5
21  6  6
22  7  6

$$$$
