5311066
  -OEChem-04172421022D

 62 66  0     1  0  0  0  0  0999 V2000
    9.0594   -1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4739   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079   -0.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0770   -0.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    0.7155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -1.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6831   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7140    1.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7140   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    2.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -1.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8480   -1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -1.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    3.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 15  3  1  1  0  0  0
  3 51  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 21  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 34  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqBSAAIAAAAgAAAICAFAAEgREBYAAQQiQAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxy-1-oxoethyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>R</I>,8<I>S</I>,9<I>S</I>,11<I>S</I>,12<I>S</I>,13<I>R</I>)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4R,8S,9S,11S,12S,13R)-6,6,9,13-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4R,8S,9S,11S,12S,13R)-8-glycoloyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-16-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBGKWQHBNHJJPZ-LECWWXJVSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
416.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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  5
11  33  6
12  34  5
16  23  5
15  3  5
7  18  5
8  31  6
9  32  5

$$$$