442149
  -OEChem-03292509192D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    1.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    2.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4712    2.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0548    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    3.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    0.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    2.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 16  3  1  1  0  0  0
  3 21  1  0  0  0  0
 11  4  1  1  0  0  0
  4 48  1  0  0  0  0
 13  5  1  6  0  0  0
  5 49  1  0  0  0  0
 14  6  1  6  0  0  0
  6 50  1  0  0  0  0
  7 18  1  0  0  0  0
  7 51  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
  9 53  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  1  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  1  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0QIAAAAAAAEiBAAAAGgAACAAADFSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAEiMgdNyKEMRqieiKlwBUPqYfA4PwOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(2-hydroxypropan-2-yl)-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3-dihydrofuro[3,2-g][1]benzopyran-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(2-hydroxypropan-2-yl)-9-[(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-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-9-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(2-oxidanylpropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JWWFVRMFYKPZNE-VVIWCBLHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
424.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_SMILES>
CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
12  32  5
15  22  5
19  20  8
19  23  8
20  21  8
21  26  8
23  27  8
26  27  8
27  28  8
28  29  8
29  30  8
16  3  5
11  4  5
13  5  6
14  6  6
8  26  8
8  30  8

$$$$
