44715594
  -OEChem-04282423172D

 80 84  0     1  0  0  0  0  0999 V2000
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    6.0682   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8003   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0682    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    4.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -4.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -3.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3362   -4.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4702   -4.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0682    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  2  1  1  0  0  0
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 26  6  1  1  0  0  0
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 24  9  1  6  0  0  0
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 46 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44715594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-3-[(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-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[[(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]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(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]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(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]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-3-[(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-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-3-[(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-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34O17/c1-9-17(33)20(36)22(38)28(43-9)42-8-15-18(34)21(37)23(39)29(44-15)46-27-19(35)16-12(31)7-13(32)25(41-3)26(16)45-24(27)10-4-5-11(30)14(6-10)40-2/h4-7,9,15,17-18,20-23,28-34,36-39H,8H2,1-3H3/t9-,15+,17-,18+,20+,21-,22+,23+,28+,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SCMBTGLLYCNHPV-GSRPHVBRSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
654.17959961

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34O17

> <PUBCHEM_MOLECULAR_WEIGHT>
654.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4OC)O)O)C5=CC(=C(C=C5)O)OC)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=C(OC4=C(C3=O)C(=CC(=C4OC)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
264

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
654.17959961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
25  10  5
11  31  8
11  34  8
18  27  5
23  2  5
28  29  6
30  31  8
30  32  8
32  33  8
33  34  8
33  36  8
34  37  8
35  38  8
35  39  8
36  40  8
37  41  8
38  42  8
39  43  8
19  4  6
40  41  8
42  44  8
43  44  8
20  5  5
26  6  5
21  7  6
22  8  6
24  9  6

$$$$
