71749478
  -OEChem-04282423502D

 75 79  0     1  0  0  0  0  0999 V2000
    6.0010   -1.3813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3648    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    7.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8627    6.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -4.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -5.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1191    3.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1306    6.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0021   -3.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
 22  3  1  1  0  0  0
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 18  5  1  6  0  0  0
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 19  6  1  1  0  0  0
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 25  7  1  1  0  0  0
  7 29  1  0  0  0  0
 20  8  1  6  0  0  0
  8 62  1  0  0  0  0
 21  9  1  6  0  0  0
  9 63  1  0  0  0  0
 23 10  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71749478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAgAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAgCAAADBSymAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6-iodo-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-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-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]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-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]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-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]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-iodanyl-2-(4-methoxy-3-oxidanyl-phenyl)-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-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6-iodo-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-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31IO15/c1-9-20(32)23(35)25(37)27(41-9)40-8-17-21(33)24(36)26(38)28(44-17)43-16-7-15-18(22(34)19(16)29)12(31)6-14(42-15)10-3-4-13(39-2)11(30)5-10/h3-7,9,17,20-21,23-28,30,32-38H,8H2,1-2H3/t9-,17+,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ODHZOEUTFCPQMO-MBXQFJRTSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
734.07077

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31IO15

> <PUBCHEM_MOLECULAR_WEIGHT>
734.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)I)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(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)I)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
234

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
734.07077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
23  10  6
24  11  5
12  32  8
12  36  8
17  26  5
27  28  6
29  30  8
29  31  8
22  3  5
30  32  8
31  33  8
32  34  8
33  34  8
34  35  8
35  37  8
36  37  8
38  39  8
38  40  8
39  41  8
40  42  8
41  43  8
42  43  8
18  5  6
19  6  5
25  7  5
20  8  6
21  9  6

$$$$
