10350153
  -OEChem-09042503402D

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    5.9807   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9807   -4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5788    0.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2486   -4.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8467    0.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24  1  1  1  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
 20  3  1  1  0  0  0
 27  3  1  6  0  0  0
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 21  6  1  6  0  0  0
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 22  7  1  6  0  0  0
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 52 53  1  0  0  0  0
 52 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10350153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAAABQAAAGgAACAAADFSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-4-[[(2S,3R,4S,5R,6S)-5-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-3,4-dihydroxy-6-methyl-2-oxanyl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-methylol-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H44O19/c1-15-27(52-33-30(45)34(46,13-36)14-48-33)24(42)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)28(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYTQIOQLRFFFEC-HQQSBTJXSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
756.24767917

> <PUBCHEM_MOLECULAR_FORMULA>
C34H44O19

> <PUBCHEM_MOLECULAR_WEIGHT>
756.7

> <PUBCHEM_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(CO5)(CO)O)O

> <PUBCHEM_CACTVS_TPSA>
304

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
756.24767917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  6
24  1  5
29  10  5
30  11  5
32  12  6
25  34  6
20  3  5
27  3  6
31  36  6
41  43  8
41  44  8
43  45  8
44  47  8
45  48  8
46  49  8
46  50  8
47  48  8
49  51  8
50  52  8
51  53  8
52  53  8
21  6  6
22  7  6
26  8  5
28  9  5

$$$$
