163285795
  -OEChem-04282423322D

 74 79  0     1  0  0  0  0  0999 V2000
   11.3331   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    0.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7860    0.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7453   -1.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7860   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554    0.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5815   -0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7453    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543   -2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -3.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -3.9431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2942    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7876   -1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100    0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7874    0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    0.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646   -2.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   -2.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440   -2.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    2.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    4.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    4.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    5.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    5.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7531    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
 13  2  1  1  0  0  0
 23  2  1  1  0  0  0
 18  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
 24  7  1  6  0  0  0
  7 60  1  0  0  0  0
 25  8  1  1  0  0  0
  8 63  1  0  0  0  0
 28  9  1  6  0  0  0
  9 64  1  0  0  0  0
 10 27  2  0  0  0  0
 11 29  1  0  0  0  0
 11 35  1  0  0  0  0
 12 35  2  0  0  0  0
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 14 21  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  6  0  0  0
 16 19  1  0  0  0  0
 16 22  1  1  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
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 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 32 66  1  0  0  0  0
 33 36  2  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 36 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 70  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 42  2  0  0  0  0
 40 72  1  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163285795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAABgASAAAAA0YMEABIAAAAABQAAAGgAACAAAD1SwmAMyCIAABgCIAiDSCAACAAAkAAAIiAEACMgZNjaANRiicQAl4AEPqYfK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6S)-6-[[(1S,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(2R,3S,4S,5R,6S)-6-[[(1S,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(1<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>S</I>,9<I>S</I>)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0<SUP>3,9</SUP>]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-6-[[(1S,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-6-[[(1S,3R,4R,6S,9S)-6-methyl-4-oxidanyl-8-oxidanylidene-9-(phenylcarbonyloxymethyl)-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(2R,3S,4S,5R,6S)-6-[[(1S,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-8-keto-6-methyl-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3/t18-,19+,20+,21+,22-,23+,26-,28-,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHQGREQIJCCKHT-JXBNAFTOSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
584.18937645

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32O12

> <PUBCHEM_MOLECULAR_WEIGHT>
584.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@H]([C@@H]3C[C@@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.18937645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
14  21  6
15  43  6
16  22  5
13  2  5
23  2  5
26  29  5
18  3  6
30  31  8
30  32  8
31  33  8
32  34  8
33  36  8
34  36  8
37  38  8
37  39  8
38  40  8
39  41  8
40  42  8
41  42  8
24  7  6
25  8  5
28  9  6

$$$$
