124511102
  -OEChem-03092208052D

 94 99  0     1  0  0  0  0  0999 V2000
    7.7567   -3.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -6.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -6.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -6.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -2.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3548   -5.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    6.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3548   -3.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -8.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -9.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -8.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    5.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    7.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    8.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2446   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4887   -4.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4887   -3.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0246   -7.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0246   -6.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -8.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2926   -7.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6227   -3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2926   -6.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037    5.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4075    6.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2678    5.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2755    7.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357    5.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266   -6.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8446   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
 25  2  1  1  0  0  0
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 21  4  1  6  0  0  0
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 28  5  1  1  0  0  0
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 22  6  1  1  0  0  0
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 23  8  1  6  0  0  0
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 24  9  1  6  0  0  0
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 44 47  1  0  0  0  0
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 45 88  1  0  0  0  0
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 49 51  1  0  0  0  0
 49 90  1  0  0  0  0
 50 52  2  0  0  0  0
 50 91  1  0  0  0  0
 51 92  1  0  0  0  0
 52 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124511102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-5-hydroxy-2-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-5-hydroxy-2-[4-[(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]oxyphenyl]-7-[(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-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R)-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17+,19+,20+,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQUWJUNIYQVHCG-XHUDTFAOSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
742.23202911

> <PUBCHEM_MOLECULAR_FORMULA>
C33H42O19

> <PUBCHEM_MOLECULAR_WEIGHT>
742.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
304

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
742.23202911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <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>
26  10  6
27  11  5
35  12  5
31  13  5
32  14  6
33  15  6
25  2  5
20  29  5
30  36  6
34  37  5
38  40  8
38  44  8
39  46  6
21  4  6
40  41  8
41  43  8
42  49  8
42  50  8
43  47  8
44  47  8
46  51  8
46  52  8
49  51  8
28  5  5
50  52  8
22  6  5
23  8  6
24  9  6

$$$$
