10438246
  -OEChem-04232403282D

 79 82  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4931   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2594   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  1  1  1  0  0  0
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 26  5  1  6  0  0  0
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 27  6  1  1  0  0  0
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 28  7  1  6  0  0  0
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 41 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10438246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAADBQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAAiAAGiIgdNyKGMRqicCMlwBUPuAfA4PwOoAABCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(hydroxymethyl)-5,7-dimethoxy-tetralin-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-4-(3,5-dimethoxy-4-oxidanyl-phenyl)-3-(hydroxymethyl)-5,7-dimethoxy-6-oxidanyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5,7-dimethoxy-3-methylol-tetralin-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PACBNJFGEWTGCE-UGJKOEBBSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
582.23124126

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38O13

> <PUBCHEM_MOLECULAR_WEIGHT>
582.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.23124126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
24  1  5
14  21  5
15  20  6
16  22  6
18  19  8
18  23  8
19  25  8
22  31  8
22  32  8
23  30  8
25  33  8
29  34  5
30  33  8
31  36  8
32  35  8
35  37  8
36  37  8
26  5  6
27  6  5
28  7  6

$$$$
