135397096
  -OEChem-04282423112D

 77 82  0     1  0  0  0  0  0999 V2000
    8.4059   -0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    3.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    4.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    4.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.8181   -1.2137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8588   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    0.3208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8181    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -3.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3357    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1540    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8430    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2674    3.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    3.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    3.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9731    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -0.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2829    0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9330    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7168   -1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -4.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
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 26  2  1  1  0  0  0
 21  3  1  6  0  0  0
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 27  7  1  6  0  0  0
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 29  9  1  1  0  0  0
  9 65  1  0  0  0  0
 32 10  1  6  0  0  0
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 11 31  2  0  0  0  0
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 19 22  1  0  0  0  0
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 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
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 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
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 38 69  1  0  0  0  0
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 43 45  2  0  0  0  0
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 44 73  1  0  0  0  0
 45 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135397096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAABgASAAAAA0YMEABIAAAAABQAAAGgAACAAAD1SwmAMyDoAABgCIAiDSCAACAAAkIAAIiAEGiMgZNzaCNRqicQEl4BUPuYfK7PzPoAABCAAAQADCAAYQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32O15/c1-28-10-18(42-25(39)14-7-16(32)20(34)17(33)8-14)15-9-30(28,44-26-23(37)22(36)21(35)19(11-31)43-26)29(15,27(40)45-28)12-41-24(38)13-5-3-2-4-6-13/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3/t15-,18+,19+,21+,22-,23+,26-,28?,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXHIYEMICNYJGK-NJVRKBDPSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
632.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
632.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12C[C@H]([C@@H]3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
32  10  6
16  17  3
17  24  3
18  46  6
19  25  3
26  2  5
21  3  6
30  34  5
33  36  8
33  37  8
35  38  8
35  39  8
36  41  8
37  40  8
38  43  8
39  44  8
40  42  8
41  42  8
43  45  8
44  45  8
27  7  6
29  9  5

$$$$
