3085014
  -OEChem-10112120592D

 77 81  0     1  0  0  0  0  0999 V2000
    6.0010   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    1.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7215   -2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895   -2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8574   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5895   -2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6116    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8469   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873   -2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996   -0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9871   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   -1.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  6  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
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 16  4  1  1  0  0  0
  4 56  1  0  0  0  0
 18  5  1  6  0  0  0
  5 57  1  0  0  0  0
 21  6  1  1  0  0  0
  6 61  1  0  0  0  0
 22  7  1  1  0  0  0
  7 62  1  0  0  0  0
 23  8  1  6  0  0  0
  8 63  1  0  0  0  0
  9 26  1  0  0  0  0
  9 65  1  0  0  0  0
 10 29  1  0  0  0  0
 10 36  1  0  0  0  0
 11 28  1  0  0  0  0
 11 66  1  0  0  0  0
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 12 35  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 25  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 26  1  1  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  1  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  2  0  0  0  0
 39 72  1  0  0  0  0
 40 42  2  0  0  0  0
 40 73  1  0  0  0  0
 41 42  1  0  0  0  0
 41 74  1  0  0  0  0
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 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3085014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
986

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]-7-methoxy-2-(4-methoxyphenyl)-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27?,28-,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXTGLFRGBDFBHI-FFIOIDJNSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
606.19485575

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34O14

> <PUBCHEM_MOLECULAR_WEIGHT>
606.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
606.19485575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
20  1  3
12  32  8
12  35  8
17  25  3
19  26  5
24  27  5
25  28  8
25  29  8
28  30  8
29  31  8
30  32  8
30  33  8
31  32  8
33  34  8
34  35  8
37  38  8
37  39  8
38  40  8
39  41  8
16  4  5
40  42  8
41  42  8
18  5  6
21  6  5
22  7  5
23  8  6

$$$$
