14589373
  -OEChem-04282423472D

 57 61  0     1  0  0  0  0  0999 V2000
    5.3788    0.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -2.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    2.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773   -0.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.6094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9582   -0.1094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2261   -0.1094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8680   -0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9582    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1082   -1.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2261    0.8906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8923   -1.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9788   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    1.3906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0065   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.6163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7776   -0.0239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8444    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -2.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    1.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -2.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -2.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -0.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    0.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    2.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    2.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935   -1.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    1.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -3.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -3.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -3.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    3.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
 14  3  1  6  0  0  0
  3 47  1  0  0  0  0
 16  4  1  6  0  0  0
  4 48  1  0  0  0  0
 18  5  1  6  0  0  0
  5 49  1  0  0  0  0
 21  6  1  1  0  0  0
  6 50  1  0  0  0  0
 23  7  1  1  0  0  0
  7 52  1  0  0  0  0
 24  8  1  6  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 57  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  1  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  6  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  6  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 34  1  1  0  0  0
 20 35  1  0  0  0  0
 20 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
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 30  1  0  0  0  0
 30 51  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14589373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
919

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEiQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQACQAAF4AAPAQPK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-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,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-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>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>)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-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,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-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,6R,7R,8R,11R,13S,17S,18S,19R)-6-(hydroxymethyl)-14,18-dimethyl-4,5,6,7,8,17-hexakis(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,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-14,18-dimethyl-6-methylol-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8,10-12,14-15,21,23-24,26-29H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RAEMEFYCJKMHGJ-NURDAXFGSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
442.14751164

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O11

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.14751164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  20  6
13  32  5
15  25  6
17  33  6
19  34  5
14  3  6
16  4  6
18  5  6
21  6  5
23  7  5
24  8  6

$$$$
