12302405
  -OEChem-04292400172D

 98102  0     1  0  0  0  0  0999 V2000
   10.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629   -0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629   -2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7629   -2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    4.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.9899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793   -0.3148    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2629    0.4899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.0101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    2.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2629    2.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7629    1.3560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629    0.4899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7629   -0.3761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7629    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629   -1.2421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.2629   -1.2421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7629   -0.3761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2629    3.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7629   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446   -0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    1.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -1.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -1.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529    2.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0729    1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9529   -0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    3.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    2.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5729    1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   -0.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5729   -1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9529   -1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0729    0.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8829    3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553   -0.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3455   -0.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0729    2.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0729    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529   -0.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0729   -2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3829   -2.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829    0.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 32  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
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  4 34  1  0  0  0  0
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 17 47  1  0  0  0  0
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 18 50  2  0  0  0  0
 19 51  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 59  1  0  0  0  0
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 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
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 33 35  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 41  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 37 69  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
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 40 73  1  0  0  0  0
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 42 50  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 44  1  0  0  0  0
 43 78  1  0  0  0  0
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 45 83  1  0  0  0  0
 46 47  1  0  0  0  0
 46 82  1  0  0  0  0
 47 49  1  0  0  0  0
 47 84  1  0  0  0  0
 48 86  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 49 51  1  0  0  0  0
 49 85  1  0  0  0  0
 50 89  1  0  0  0  0
 51 91  1  0  0  0  0
 51 92  1  0  0  0  0
 52 93  1  0  0  0  0
 52 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAAkSIEAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCIAijSiAAACAAgIAAIAAEAAEgRFBIAIQAiQAAFwAAHIIHI7vzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 7-methyl-6-[4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[3-ethenyl-4-(2-oxoethyl)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-yl]-oxomethoxy]-7-methyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-[3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2<I>H</I>-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-[3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[[3-ethenyl-2-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-(2-oxidanylideneethyl)-3,4-dihydro-2H-pyran-5-yl]carbonyloxy]-1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(2-ketoethyl)-2-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H46O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,6,10-15,18-27,30-33,35-42H,1,5,7-9H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GXXXVFMBJGIYPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
746.26332923

> <PUBCHEM_MOLECULAR_FORMULA>
C33H46O19

> <PUBCHEM_MOLECULAR_WEIGHT>
746.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC=O)C=C)OC5C(C(C(C(O5)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC=O)C=C)OC5C(C(C(C(O5)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
287

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
746.26332923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
18

> <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>
23  1  3
35  11  3
39  12  3
43  12  3
44  15  3
46  16  3
47  17  3
20  22  3
21  24  3
22  27  3
25  3  3
29  3  3
34  40  3
37  42  3
38  45  3
49  51  3
31  7  3
33  8  3

$$$$
