162998504
  -OEChem-04292400122D

 55 59  0     1  0  0  0  0  0999 V2000
    4.9626    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1611    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5420    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518   -0.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8100    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5420    1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6921   -1.4214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8100    1.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4761   -1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5626    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4283    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -2.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    0.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521    1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5230    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
 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
 19  5  1  1  0  0  0
  5 49  1  0  0  0  0
 22  6  1  6  0  0  0
  6 51  1  0  0  0  0
  7 25  1  0  0  0  0
  7 55  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
 13 31  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 19  1  0  0  0  0
 16 25  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
 21 40  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  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 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162998504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEiQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBIAAQACQAAFwAAPAQPK7PzPgAAAAAAAAADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-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>
(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-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>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,11<I>R</I>,13<I>S</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-4,5,6,17-tetrahydroxy-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>
(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-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>
(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-6-(hydroxymethyl)-14,18-dimethyl-4,5,6,17-tetrakis(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,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-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/C20H26O9/c1-8-3-10(22)14(24)17(2)9(8)4-12-18-7-28-20(27,15(17)18)16(25)19(26,6-21)11(18)5-13(23)29-12/h3,9,11-12,14-16,21,24-27H,4-7H2,1-2H3/t9-,11+,12+,14+,15+,16+,17+,18+,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYZBTNYPQVEPOO-KFAZELOMSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
410.15768240

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O9

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4CC(=O)O3)(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@@H]4CC(=O)O3)(CO)O)O)(OC5)O)C)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.15768240

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  6
11  30  5
12  23  6
13  31  6
15  32  6
17  33  5
14  3  6
16  4  6
19  5  5
22  6  6

$$$$
